- Ruhr-Universität Bochum
Scientific output
Publications
Below, you can either scroll through the complete list of our annually published research in peer-reviewed journals or search for a specific author or keyword via the free text search.
- 2024 • 259
On the inherent strength of Cr23C6 with the complex face-centered cubic D84 structure
Kishida, K. and Ito, M. and Inui, H. and Heilmaier, M. and Eggeler, G.
ACTA MATERIALIA. Volume: 263 (2024) - 2024 • 258
Non-collinear magnetic atomic cluster expansion for iron
Rinaldi, M. and Mrovec, M. and Bochkarev, A. and Lysogorskiy, Y. and Drautz, R.
NPJ COMPUTATIONAL MATERIALS. Volume: 10 (2024) - 2023 • 257
Silver Thin-Film Electrodes Grown by Low-Temperature Plasma-Enhanced Spatial Atomic Layer Deposition at Atmospheric Pressure
Hasselmann, T. and Misimi, B. and Boysen, N. and Zanders, D. and Wree, J. and Rogalla, D. and Haeger, T. and Zimmermann, F. and Brinkmann, K. O. and Schädler, S. and Theirich, D. and Heiderhoff, R. and Devi, A. and Riedl, T.
ADVANCED MATERIALS TECHNOLOGIES. Volume: 8 (2023) - 2023 • 256
Machine learning transferable atomic forces for large systems from underconverged molecular fragments
Herbold, M. and Behler, J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 25 (2023) - 2023 • 255
Atomic cluster expansion for a general-purpose interatomic potential of magnesium
Ibrahim, E. and Lysogorskiy, Y. and Mrovec, M. and Drautz, R.
PHYSICAL REVIEW MATERIALS. Volume: 7 (2023) - 2023 • 254
Direct-Patterning ZnO Deposition by Atomic-Layer Additive Manufacturing Using a Safe and Economical Precursor
Stefanovic, S. and Gheshlaghi, N. and Zanders, D. and Kundrata, I. and Zhao, B. and Barr, M. K. S. and Halik, M. and Devi, A. and Bachmann, J.
SMALL. Volume: 19 (2023) - 2023 • 253
Atomic-resolution observations of silver segregation in a [111] tilt grain boundary in copper
Langenohl, L. and Brink, T. and Richter, G. and Dehm, G. and Liebscher, C. H.
PHYSICAL REVIEW B. Volume: 107 (2023) - 2023 • 252
Atomic cluster expansion for Pt–Rh catalysts: From ab initio to the simulation of nanoclusters in few steps
Liang, Y. and Mrovec, M. and Lysogorskiy, Y. and Vega-Paredes, M. and Scheu, C. and Drautz, R.
JOURNAL OF MATERIALS RESEARCH. Volume: 38 (2023) - 2023 • 251
Complementary spectroscopic and electrochemical analysis of the sealing of micropores in hexamethyldisilazane plasma polymer films by Al2O3 atomic layer deposition
Xie, X. and Zanders, D. and Preischel, F. and de los Arcos, T. and Devi, A. and Grundmeier, G.
SURFACE AND INTERFACE ANALYSIS. Volume: 55 (2023) - 2023 • 250
Linking Composition, Structure and Thickness of CoOOH layers to Oxygen Evolution Reaction Activity by Correlative Microscopy
Luan, C. and Angona, J. and Bala Krishnan, A. and Corva, M. and Hosseini, P. and Heidelmann, M. and Hagemann, U. and Batsa Tetteh, E. and Schuhmann, W. and Tschulik, K. and Li, T.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 62 (2023) - 2023 • 249
Active learning strategies for atomic cluster expansion models
Lysogorskiy, Y. and Bochkarev, A. and Mrovec, M. and Drautz, R.
PHYSICAL REVIEW MATERIALS. Volume: 7 (2023) - 2023 • 248
Mechanical properties and thermal stability of ZrCuAlx thin film metallic glasses: Experiments and first-principle calculations
Poltronieri, C. and Brognara, A. and Bignoli, F. and Evertz, S. and Djemia, P. and Faurie, D. and Challali, F. and Li, C.H. and Belliard, L. and Dehm, G. and Best, J.P. and Ghidelli, M.
ACTA MATERIALIA. Volume: 258 (2023) - 2023 • 247
Interplay of Precursor and Plasma for The Deposition of HfO2 via PEALD: Film Growth and Dielectric Properties
Preischel, F. and Zanders, D. and Berning, T. and Kostka, A. and Rogalla, D. and Bock, C. and Devi, A.
ADVANCED MATERIALS INTERFACES. Volume: 10 (2023) - 2022 • 246
Revealing in-plane grain boundary composition features through machine learning from atom probe tomography data
Zhou, X. and Wei, Y. and Kühbach, M. and Zhao, H. and Vogel, F. and Darvishi Kamachali, R. and Thompson, G.B. and Raabe, D. and Gault, B.
ACTA MATERIALIA. Volume: 226 (2022) - 2022 • 245
Molecular dynamics study on the role of Ar ions in the sputter deposition of Al thin films
Gergs, T. and Mussenbrock, T. and Trieschmann, J.
JOURNAL OF APPLIED PHYSICS. Volume: 132 (2022) - 2022 • 244
Inner relaxations in equiatomic single-phase high-entropy cantor alloy
Smekhova, A. and Kuzmin, A. and Siemensmeyer, K. and Abrudan, R. and Reinholz, U. and Buzanich, A.G. and Schneider, M. and Laplanche, G. and Yusenko, K.V.
JOURNAL OF ALLOYS AND COMPOUNDS. Volume: 920 (2022) - 2022 • 243
Efficient parametrization of the atomic cluster expansion
Bochkarev, A. and Lysogorskiy, Y. and Menon, S. and Qamar, M. and Mrovec, M. and Drautz, R.
PHYSICAL REVIEW MATERIALS. Volume: 6 (2022) - 2022 • 242
Amphiphilic Alginate-Based Layer-by-Layer Coatings Exhibiting Resistance against Nonspecific Protein Adsorption and Marine Biofouling
Gnanasampanthan, T. and Karthäuser, J.F. and Spöllmann, S. and Wanka, R. and Becker, H.-W. and Rosenhahn, A.
ACS APPLIED MATERIALS AND INTERFACES. Volume: 14 (2022) - 2022 • 241
Quantitative analysis of grain boundary diffusion, segregation and precipitation at a sub-nanometer scale
Peng, Z. and Meiners, T. and Lu, Y. and Liebscher, C.H. and Kostka, A. and Raabe, D. and Gault, B.
ACTA MATERIALIA. Volume: 225 (2022) - 2022 • 240
A single-Pt-atom-on-Ru-nanoparticle electrocatalyst for CO-resilient methanol oxidation
Poerwoprajitno, A.R. and Gloag, L. and Watt, J. and Cheong, S. and Tan, X. and Lei, H. and Tahini, H.A. and Henson, A. and Subhash, B. and Bedford, N.M. and Miller, B.K. and O’Mara, P.B. and Benedetti, T.M. and Huber, D.L. and Zhang, W. and Smith, S.C. and Gooding, J.J. and Schuhmann, W. and Tilley, R.D.
NATURE CATALYSIS. Volume: 5 (2022) - 2022 • 239
A Hessian-based assessment of atomic forces for training machine learning interatomic potentials
Herbold, M. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 156 (2022) - 2022 • 238
A chiral one-dimensional atom using a quantum dot in an open microcavity
Antoniadis, N.O. and Tomm, N. and Jakubczyk, T. and Schott, R. and Valentin, S.R. and Wieck, A.D. and Ludwig, A. and Warburton, R.J. and Javadi, A.
NPJ QUANTUM INFORMATION. Volume: 8 (2022) - 2022 • 237
Bistable H2Pc Molecular Conductance Switch on Ag(100)
Kamiński, W. and Antczak, G. and Morgenstern, K.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 126 (2022) - 2022 • 236
Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution
Schröter, M. and Herper, H.C. and Grünebohm, A.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 55 (2022) - 2022 • 235
Origins of the hydrogen signal in atom probe tomography: Case studies of alkali and noble metals
Yoo, S.-H. and Kim, S.-H. and Woods, E. and Gault, B. and Todorova, M. and Neugebauer, J.
NEW JOURNAL OF PHYSICS. Volume: 24 (2022) - 2021 • 234
Efficient implementation of atom-density representations
Musil, F. and Veit, M. and Goscinski, A. and Fraux, G. and Willatt, M.J. and Stricker, M. and Junge, T. and Ceriotti, M.
JOURNAL OF CHEMICAL PHYSICS. Volume: 154 (2021) - 2021 • 233
Atomic oxygen generation in atmospheric pressure RF plasma jets driven by tailored voltage waveforms in mixtures of He and O2
Korolov, I. and Steuer, D. and Bischoff, L. and Hübner, G. and Liu, Y. and Schulz-Von der Gathen, V. and Böke, M. and Mussenbrock, T. and Schulze, J.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 54 (2021) - 2021 • 232
Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe-Mn alloys
Schneider, A. and Fu, C.-C. and Waseda, O. and Barreteau, C. and Hickel, T.
PHYSICAL REVIEW B. Volume: 103 (2021) - 2021 • 231
Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains
Schratt, A.A. and Steinbach, I. and Mohles, V.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 193 (2021) - 2021 • 230
Properties of α-Brass Nanoparticles II: Structure and Composition
Weinreich, J. and Paleico, M.L. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 125 (2021) - 2021 • 229
A bin and hash method for analyzing reference data and descriptors in machine learning potentials
Paleico, M.L. and Behler, J.
MACHINE LEARNING: SCIENCE AND TECHNOLOGY. Volume: 2 (2021) - 2021 • 228
Investigation of an atomic-layer-deposited Al2O3 diffusion barrier between Pt and Si for the use in atomic scale atom probe tomography studies on a combinatorial processing platform
Li, Y. and Zanders, D. and Meischein, M. and Devi, A. and Ludwig, A.
SURFACE AND INTERFACE ANALYSIS. Volume: 53 (2021) - 2021 • 227
Atomic scale understanding of phase stability and decomposition of a nanocrystalline CrMnFeCoNi Cantor alloy
Li, Y.J. and Savan, A. and Ludwig, A.
APPLIED PHYSICS LETTERS. Volume: 119 (2021) - 2021 • 226
An assessment of the structural resolution of various fingerprints commonly used in machine learning
Parsaeifard, B. and Sankar De, D. and Christensen, A.S. and Faber, F.A. and Kocer, E. and De, S. and Behler, J. and von Lilienfeld, O.A. and Goedecker, S.
MACHINE LEARNING: SCIENCE AND TECHNOLOGY. Volume: 2 (2021) - 2021 • 225
Rapid Interchangeable Hydrogen, Hydride, and Proton Species at the Interface of Transition Metal Atom on Oxide Surface
Wu, S. and Tseng, K.-Y. and Kato, R. and Wu, T.-S. and Large, A. and Peng, Y.-K. and Xiang, W. and Fang, H. and Mo, J. and Wilkinson, I. and Soo, Y.-L. and Held, G. and Suenaga, K. and Li, T. and Chen, H.-Y.T. and Tsang, S.C.E.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 143 (2021) - 2021 • 224
High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions
Eckhoff, M. and Behler, J.
NPJ COMPUTATIONAL MATERIALS. Volume: 7 (2021) - 2021 • 223
Magnetoelectric Tuning of Pinning-Type Permanent Magnets through Atomic-Scale Engineering of Grain Boundaries
Ye, X. and Yan, F. and Schäfer, L. and Wang, D. and Geßwein, H. and Wang, W. and Chellali, M.R. and Stephenson, L.T. and Skokov, K. and Gutfleisch, O. and Raabe, D. and Hahn, H. and Gault, B. and Kruk, R.
ADVANCED MATERIALS. Volume: 33 (2021) - 2021 • 222
Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations
Yoo, S.-H. and Lymperakis, L. and Neugebauer, J.
PHYSICAL REVIEW MATERIALS. Volume: 5 (2021) - 2021 • 221
Fabrication of Gd: XFeyOzfilms using an atomic layer deposition-type approach
Yu, P. and Beer, S.M.J. and Devi, A. and Coll, M.
CRYSTENGCOMM. Volume: 23 (2021) - 2021 • 220
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models
Starikov, S. and Smirnova, D. and Pradhan, T. and Lysogorskiy, Y. and Chapman, H. and Mrovec, M. and Drautz, R.
PHYSICAL REVIEW MATERIALS. Volume: 5 (2021) - 2021 • 219
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
Lysogorskiy, Y. and Oord, C. and Bochkarev, A. and Menon, S. and Rinaldi, M. and Hammerschmidt, T. and Mrovec, M. and Thompson, A. and Csányi, G. and Ortner, C. and Drautz, R.
NPJ COMPUTATIONAL MATERIALS. Volume: 7 (2021) - 2021 • 218
Four Generations of High-Dimensional Neural Network Potentials
Behler, J.
CHEMICAL REVIEWS. Volume: 121 (2021) - 2021 • 217
An asymmetric cryptand for the site-specific coordination of 3d metals in multiple oxidation states
Jökel, J. and Nyßen, F. and Siegmund, D. and Apfel, U.-P.
DALTON TRANSACTIONS. Volume: 50 (2021) - 2021 • 216
Parallel hybrid Monte Carlo / Molecular Statics for Simulation of Solute Segregation in Solids
Ganesan, H. and Longsworth, M. and Sutmann, G.
JOURNAL OF PHYSICS: CONFERENCE SERIES. Volume: 1740 (2021) - 2021 • 215
Investigation of Cyclam Based Re-Complexes as Potential Electrocatalysts for the CO2 Reduction Reaction
Gerschel, P. and Cordes, A.L. and Bimmermann, S. and Siegmund, D. and Metzler-Nolte, N. and Apfel, U.-P.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE. Volume: 647 (2021) - 2021 • 214
Synthesis of Cu Single Atoms Supported on Mesoporous Graphitic Carbon Nitride and Their Application in Liquid-Phase Aerobic Oxidation of Cyclohexene
Büker, J. and Huang, X. and Bitzer, J. and Kleist, W. and Muhler, M. and Peng, B.
ACS CATALYSIS. Volume: 11 (2021) - 2021 • 213
Revealing atomic-scale vacancy-solute interaction in nickel
Morgado, F.F. and Katnagallu, S. and Freysoldt, C. and Klaes, B. and Vurpillot, F. and Neugebauer, J. and Raabe, D. and Neumeier, S. and Gault, B. and Stephenson, L.T.
SCRIPTA MATERIALIA. Volume: 203 (2021) - 2020 • 212
Phonons in magnetically disordered materials: Magnetic versus phononic time scales
Dutta, B. and Körmann, F. and Ghosh, S. and Sanyal, B. and Neugebauer, J. and Hickel, T.
PHYSICAL REVIEW B. Volume: 101 (2020) - 2020 • 211
Study of grain boundary self-diffusion in iron with different atomistic models
Starikov, S. and Mrovec, M. and Drautz, R.
ACTA MATERIALIA. Volume: 188 (2020) - 2020 • 210
Atomic Scale Origin of Metal Ion Release from Hip Implant Taper Junctions
Balachandran, S. and Zachariah, Z. and Fischer, A. and Mayweg, D. and Wimmer, M.A. and Raabe, D. and Herbig, M.
ADVANCED SCIENCE. Volume: 7 (2020) - 2020 • 209
Revealing nano-chemistry at lattice defects in thermoelectric materials using atom probe tomography
Yu, Y. and Zhou, C. and Zhang, S. and Zhu, M. and Wuttig, M. and Scheu, C. and Raabe, D. and Snyder, G.J. and Gault, B. and Cojocaru-Mirédin, O.
MATERIALS TODAY. Volume: 32 (2020) - 2020 • 208
Grain boundary energy effect on grain boundary segregation in an equiatomic high-entropy alloy
Li, L. and Kamachali, R.D. and Li, Z. and Zhang, Z.
PHYSICAL REVIEW MATERIALS. Volume: 4 (2020) - 2020 • 207
Performance and Cost Assessment of Machine Learning Interatomic Potentials
Zuo, Y. and Chen, C. and Li, X. and Deng, Z. and Chen, Y. and Behler, J. and Csányi, G. and Shapeev, A.V. and Thompson, A.P. and Wood, M.A. and Ong, S.P.
JOURNAL OF PHYSICAL CHEMISTRY A. Volume: 124 (2020) - 2020 • 206
Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys
Ishibashi, S. and Ikeda, Y. and Körmann, F. and Grabowski, B. and Neugebauer, J.
PHYSICAL REVIEW MATERIALS. Volume: 4 (2020) - 2020 • 205
Ultrafast Construction of Oxygen-Containing Scaffold over Graphite for Trapping Ni2+into Single Atom Catalysts
Liu, Z. and Li, S. and Yang, J. and Tan, X. and Yu, C. and Zhao, C. and Han, X. and Huang, H. and Wan, G. and Liu, Y. and Tschulik, K. and Qiu, J.
ACS NANO. Volume: 14 (2020) - 2020 • 204
Determination of atomic oxygen state densities in a double inductively coupled plasma using optical emission and absorption spectroscopy and probe measurements
Fiebrandt, M. and Bibinov, N. and Awakowicz, P.
PLASMA SOURCES SCIENCE AND TECHNOLOGY. Volume: 29 (2020) - 2020 • 203
Insights into the mechanochemical synthesis of Sn-β: Solid-state metal incorporation in beta zeolite
Joshi, H. and Ochoa-Hernández, C. and Nürenberg, E. and Kang, L. and Wang, F.R. and Weidenthaler, C. and Schmidt, W. and Schüth, F.
MICROPOROUS AND MESOPOROUS MATERIALS. Volume: 309 (2020) - 2020 • 202
Solute hydrogen and deuterium observed at the near atomic scale in high-strength steel
Breen, A.J. and Stephenson, L.T. and Sun, B. and Li, Y. and Kasian, O. and Raabe, D. and Herbig, M. and Gault, B.
ACTA MATERIALIA. Volume: 188 (2020) - 2020 • 201
Electrochemical CO2 Reduction-The Effect of Chalcogenide Exchange in Ni-Isocyclam Complexes
Gerschel, P. and Battistella, B. and Siegmund, D. and Ray, K. and Apfel, U.-P.
ORGANOMETALLICS. Volume: 39 (2020) - 2020 • 200
Direct Atomic-Level Imaging of Zeolites: Oxygen, Sodium in Na-LTA and Iron in Fe-MFI
Mayoral, A. and Zhang, Q. and Zhou, Y. and Chen, P. and Ma, Y. and Monji, T. and Losch, P. and Schmidt, W. and Schüth, F. and Hirao, H. and Yu, J. and Terasaki, O.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 59 (2020) - 2020 • 199
Synthesis of Novel Sulfobetaine Polymers with Differing Dipole Orientations in Their Side Chains, and Their Effects on the Antifouling Properties
Schönemann, E. and Koc, J. and Aldred, N. and Clare, A.S. and Laschewsky, A. and Rosenhahn, A. and Wischerhoff, E.
MACROMOLECULAR RAPID COMMUNICATIONS. Volume: 41 (2020) - 2020 • 198
Spinodal decomposition versus classical γ′ nucleation in a nickel-base superalloy powder: An in-situ neutron diffraction and atomic-scale analysis
Collins, D.M. and D'Souza, N. and Panwisawas, C. and Papadaki, C. and West, G.D. and Kostka, A. and Kontis, P.
ACTA MATERIALIA. Volume: 200 (2020) - 2020 • 197
Revealing the two-step nucleation and growth mechanism of vanadium carbonitrides in microalloyed steels
Wang, H. and Li, Y. and Detemple, E. and Eggeler, G.
SCRIPTA MATERIALIA. Volume: 187 (2020) - 2020 • 196
A model for grain boundary thermodynamics
Darvishi Kamachali, R.
RSC ADVANCES. Volume: 10 (2020) - 2020 • 195
Fully convolutional neural network for detection and counting of diatoms on coatings after short-term field exposure
Krause, L.M.K. and Koc, J. and Rosenhahn, B. and Rosenhahn, A.
ENVIRONMENTAL SCIENCE AND TECHNOLOGY. Volume: 54 (2020) - 2020 • 194
On the atomic solute diffusional mechanisms during compressive creep deformation of a Co-Al-W-Ta single crystal superalloy
He, J. and Zenk, C.H. and Zhou, X. and Neumeier, S. and Raabe, D. and Gault, B. and Makineni, S.K.
ACTA MATERIALIA. Volume: 184 (2020) - 2020 • 193
Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism
Hegde, O. and Grabowski, M. and Zhang, X. and Waseda, O. and Hickel, T. and Freysoldt, C. and Neugebauer, J.
PHYSICAL REVIEW B. Volume: 102 (2020) - 2020 • 192
Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2
Šlapáková, M. and Zendegani, A. and Liebscher, C.H. and Hickel, T. and Neugebauer, J. and Hammerschmidt, T. and Ormeci, A. and Grin, J. and Dehm, G. and Kumar, K.S. and Stein, F.
ACTA MATERIALIA. Volume: 183 (2020) - 2020 • 191
An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality
Wille, S. and Jiang, H. and Bünermann, O. and Wodtke, A.M. and Behler, J. and Kandratsenka, A.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 22 (2020) - 2020 • 190
Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer
Drautz, R.
PHYSICAL REVIEW B. Volume: 102 (2020) - 2019 • 189
Quantification of solute deuterium in titanium deuteride by atom probe tomography with both laser pulsing and high-voltage pulsing: Influence of the surface electric field
Chang, Y.H. and Mouton, I. and Stephenson, L. and Ashton, M. and Zhang, G.K. and Szczpaniak, A. and Lu, W.J. and Ponge, D. and Raabe, D. and Gault, B.
NEW JOURNAL OF PHYSICS. Volume: 21 (2019) - 2019 • 188
BOPfox program for tight-binding and analytic bond-order potential calculations
Hammerschmidt, T. and Seiser, B. and Ford, M.E. and Ladines, A.N. and Schreiber, S. and Wang, N. and Jenke, J. and Lysogorskiy, Y. and Teijeiro, C. and Mrovec, M. and Cak, M. and Margine, E.R. and Pettifor, D.G. and Drautz, R.
COMPUTER PHYSICS COMMUNICATIONS. Volume: 235 (2019) - 2019 • 187
High-Dimensional Neural Network Potentials for Atomistic Simulations
Hellström, M. and Behler, J.
ACS SYMPOSIUM SERIES. Volume: 1326 (2019) - 2019 • 186
On the compositional partitioning during phase transformation in a binary ferromagnetic MnAl alloy
Palanisamy, D. and Raabe, D. and Gault, B.
ACTA MATERIALIA. Volume: 174 (2019) - 2019 • 185
Elemental site occupancy in the L12 A3B ordered intermetallic phase in Co-based superalloys and its influence on the microstructure
Pandey, P. and Makineni, S.K. and Samanta, A. and Sharma, A. and Das, S.M. and Nithin, B. and Srivastava, C. and Singh, A.K. and Raabe, D. and Gault, B. and Chattopadhyay, K.
ACTA MATERIALIA. Volume: 163 (2019) - 2019 • 184
A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry
Li, J. and Song, K. and Behler, J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 21 (2019) - 2019 • 183
Martensite to austenite reversion in a high-Mn steel: Partitioning-dependent two-stage kinetics revealed by atom probe tomography, in-situ magnetic measurements and simulation
Souza Filho, I.R. and Kwiatkowski da Silva, A. and Sandim, M.J.R. and Ponge, D. and Gault, B. and Sandim, H.R.Z. and Raabe, D.
ACTA MATERIALIA. Volume: 166 (2019) - 2019 • 182
Partitioning of interstitial segregants during decohesion: A DFT case study of the ∑3 symmetric tilt grain boundary in ferritic steel
Huang, X. and Janisch, R.
MATERIALS. Volume: 12 (2019) - 2019 • 181
Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: Electronic properties and impact on surface and interface reconstruction
Piyanzina, I.I. and Eyert, V. and Lysogorskiy, Yu.V. and Tayurskii, D.A. and Kopp, T.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 31 (2019) - 2019 • 180
Elemental re-distribution inside shear bands revealed by correlative atom-probe tomography and electron microscopy in a deformed metallic glass
Balachandran, S. and Orava, J. and Köhler, M. and Breen, A.J. and Kaban, I. and Raabe, D. and Herbig, M.
SCRIPTA MATERIALIA. Volume: 168 (2019) - 2019 • 179
Atomic-scale investigation of hydrogen distribution in a Ti–Mo alloy
Yan, F. and Mouton, I. and Stephenson, L.T. and Breen, A.J. and Chang, Y. and Ponge, D. and Raabe, D. and Gault, B.
SCRIPTA MATERIALIA. Volume: 162 (2019) - 2019 • 178
Induced Growth from a Ag Gas on Cu(111)
Sprodowski, C. and Morgenstern, K.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 123 (2019) - 2019 • 177
Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy
Ikeda, Y. and Tanaka, I. and Neugebauer, J. and Körmann, F.
PHYSICAL REVIEW MATERIALS. Volume: 3 (2019) - 2019 • 176
Enhanced propylene oxide selectivity for gas phase direct propylene epoxidation by lattice expansion of silver atoms on nickel nanoparticles
Yu, B. and Ayvalı, T. and Raine, E. and Li, T. and Li, M.M.-J. and Zheng, J. and Wu, S. and Bagabas, A.A. and Tsang, S.C.E.
APPLIED CATALYSIS B: ENVIRONMENTAL. Volume: 243 (2019) - 2019 • 175
Loss of Specific Active-Site Iron Atoms in Oxygen-Exposed [FeFe]-Hydrogenase Determined by Detailed X-ray Structure Analyses
Esselborn, J. and Kertess, L. and Apfel, U.-P. and Hofmann, E. and Happe, T.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 141 (2019) - 2019 • 174
Low-Temperature Plasma-Enhanced Atomic Layer Deposition of Tin(IV) Oxide from a Functionalized Alkyl Precursor: Fabrication and Evaluation of SnO2-Based Thin-Film Transistor Devices
Mai, L. and Zanders, D. and Subaşl, E. and Ciftyurek, E. and Hoppe, C. and Rogalla, D. and Gilbert, W. and Arcos, T.D.L. and Schierbaum, K. and Grundmeier, G. and Bock, C. and Devi, A.
ACS APPLIED MATERIALS AND INTERFACES. Volume: (2019) - 2019 • 173
Carbon and strain partitioning in a quenched and partitioned steel containing ferrite
Tan, X. and Ponge, D. and Lu, W. and Xu, Y. and Yang, X. and Rao, X. and Wu, D. and Raabe, D.
ACTA MATERIALIA. Volume: 165 (2019) - 2019 • 172
Potential Precursor Alternatives to the Pyrophoric Trimethylaluminium for the Atomic Layer Deposition of Aluminium Oxide
Mai, L. and Boysen, N. and Zanders, D. and de los Arcos, T. and Mitschker, F. and Mallick, B. and Grundmeier, G. and Awakowicz, P. and Devi, A.
CHEMISTRY - A EUROPEAN JOURNAL. Volume: 25 (2019) - 2019 • 171
Degradation of iridium oxides via oxygen evolution from the lattice: Correlating atomic scale structure with reaction mechanisms
Kasian, O. and Geiger, S. and Li, T. and Grote, J.-P. and Schweinar, K. and Zhang, S. and Scheu, C. and Raabe, D. and Cherevko, S. and Gault, B. and Mayrhofer, K.J.J.
ENERGY AND ENVIRONMENTAL SCIENCE. Volume: 12 (2019) - 2019 • 170
Imaging individual solute atoms at crystalline imperfections in metals
Katnagallu, S. and Stephenson, L.T. and Mouton, I. and Freysoldt, C. and Subramanyam, A.P.A. and Jenke, J. and Ladines, A.N. and Neumeier, S. and Hammerschmidt, T. and Drautz, R. and Neugebauer, J. and Vurpillot, F. and Raabe, D. and Gault, B.
NEW JOURNAL OF PHYSICS. Volume: 21 (2019) - 2019 • 169
New Insights into the Catalytic Activity of Cobalt Orthophosphate Co3(PO4)2 from Charge Density Analysis
Keil, H. and Hellström, M. and Stückl, C. and Herbst-Irmer, R. and Behler, J. and Stalke, D.
CHEMISTRY - A EUROPEAN JOURNAL. Volume: 25 (2019) - 2018 • 168
Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials
Imbalzano, G. and Anelli, A. and Giofré, D. and Klees, S. and Behler, J. and Ceriotti, M.
JOURNAL OF CHEMICAL PHYSICS. Volume: 148 (2018) - 2018 • 167
Fouling-Release Properties of Dendritic Polyglycerols against Marine Diatoms
Wanka, R. and Finlay, J.A. and Nolte, K.A. and Koc, J. and Jakobi, V. and Anderson, C. and Clare, A.S. and Gardner, H. and Hunsucker, K.Z. and Swain, G.W. and Rosenhahn, A.
ACS APPLIED MATERIALS AND INTERFACES. Volume: 10 (2018) - 2018 • 166
Machine-learning-based atom probe crystallographic analysis
Wei, Y. and Gault, B. and Varanasi, R.S. and Raabe, D. and Herbig, M. and Breen, A.J.
ULTRAMICROSCOPY. Volume: 194 (2018) - 2018 • 165
Impact of local electrostatic field rearrangement on field ionization
Katnagallu, S. and Dagan, M. and Parviainen, S. and Nematollahi, A. and Grabowski, B. and Bagot, P.A.J. and Rolland, N. and Neugebauer, J. and Raabe, D. and Vurpillot, F. and Moody, M.P. and Gault, B.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 51 (2018) - 2018 • 164
Advanced data mining in field ion microscopy
Katnagallu, S. and Gault, B. and Grabowski, B. and Neugebauer, J. and Raabe, D. and Nematollahi, A.
MATERIALS CHARACTERIZATION. Volume: (2018) - 2018 • 163
Investigation of the local austenite stability related to hydrogen environment embrittlement of austenitic stainless steels
Fussik, R. and Egels, G. and Theisen, W. and Weber, S.
MATERIALS SCIENCE FORUM. Volume: 941 MSF (2018) - 2018 • 162
Influence of average ion energy and atomic oxygen flux per Si atom on the formation of silicon oxide permeation barrier coatings on PET
Mitschker, F. and Wißing, J. and Hoppe, C. and De Los Arcos, T. and Grundmeier, G. and Awakowicz, P.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 51 (2018) - 2018 • 161
MC/MD coupling for scale bridging simulations of solute segregation in solids: An application study
Ganesan, H. and Begau, C. and Sutmann, G.
COMMUNICATIONS IN COMPUTER AND INFORMATION SCIENCE. Volume: 889 (2018) - 2018 • 160
Fracture ab initio: A force-based scaling law for atomistically informed continuum models
Möller, J.J. and Bitzek, E. and Janisch, R. and Ul Hassan, H. and Hartmaier, A.
JOURNAL OF MATERIALS RESEARCH. Volume: 33 (2018) - 2018 • 159
Compositional evolution of long-period stacking ordered structures in magnesium studied by atom probe tomography
Kim, J.-K. and Guo, W. and Choi, P.-P. and Raabe, D.
SCRIPTA MATERIALIA. Volume: 156 (2018) - 2018 • 158
Correlative transmission Kikuchi diffraction and atom probe tomography study of Cu(In,Ga)Se2 grain boundaries
Schwarz, T. and Stechmann, G. and Gault, B. and Cojocaru-Mirédin, O. and Wuerz, R. and Raabe, D.
PROGRESS IN PHOTOVOLTAICS: RESEARCH AND APPLICATIONS. Volume: 26 (2018) - 2018 • 157
Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale
Geada, I.L. and Petit, I. and Sulpizi, M. and Tielens, F.
SURFACE SCIENCE. Volume: 677 (2018) - 2018 • 156
An N-Heterocyclic Carbene Based Silver Precursor for Plasma-Enhanced Spatial Atomic Layer Deposition of Silver Thin Films at Atmospheric Pressure
Boysen, N. and Hasselmann, T. and Karle, S. and Rogalla, D. and Theirich, D. and Winter, M. and Riedl, T. and Devi, A.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 57 (2018) - 2018 • 155
Atomic scale analysis of grain boundary deuteride growth front in Zircaloy-4
Breen, A.J. and Mouton, I. and Lu, W. and Wang, S. and Szczepaniak, A. and Kontis, P. and Stephenson, L.T. and Chang, Y. and da Silva, A.K. and Liebscher, C.H. and Raabe, D. and Britton, T.B. and Herbig, M. and Gault, B.
SCRIPTA MATERIALIA. Volume: 156 (2018) - 2018 • 154
On the grain boundary strengthening effect of boron in γ/γ′ Cobalt-base superalloys
Kolb, M. and Freund, L.P. and Fischer, F. and Povstugar, I. and Makineni, S.K. and Gault, B. and Raabe, D. and Müller, J. and Spiecker, E. and Neumeier, S. and Göken, M.
ACTA MATERIALIA. Volume: 145 (2018) - 2018 • 153
Ag-Segregation to Dislocations in PbTe-Based Thermoelectric Materials
Yu, Y. and Zhang, S. and Mio, A.M. and Gault, B. and Sheskin, A. and Scheu, C. and Raabe, D. and Zu, F. and Wuttig, M. and Amouyal, Y. and Cojocaru-Mirédin, O.
ACS APPLIED MATERIALS AND INTERFACES. Volume: 10 (2018) - 2018 • 152
Parameter free quantitative analysis of atom probe data by correlation functions: Application to the precipitation in Al-Zn-Mg-Cu
Zhao, H. and Gault, B. and Ponge, D. and Raabe, D. and De Geuser, F.
SCRIPTA MATERIALIA. Volume: 154 (2018) - 2018 • 151
Competition between formation of carbides and reversed austenite during tempering of a medium-manganese steel studied by thermodynamic-kinetic simulations and atom probe tomography
Kwiatkowski da Silva, A. and Inden, G. and Kumar, A. and Ponge, D. and Gault, B. and Raabe, D.
ACTA MATERIALIA. Volume: 147 (2018) - 2018 • 150
Characterizing solute hydrogen and hydrides in pure and alloyed titanium at the atomic scale
Chang, Y. and Breen, A.J. and Tarzimoghadam, Z. and Kürnsteiner, P. and Gardner, H. and Ackerman, A. and Radecka, A. and Bagot, P.A.J. and Lu, W. and Li, T. and Jägle, E.A. and Herbig, M. and Stephenson, L.T. and Moody, M.P. and Rugg, D. and Dye, D. and Ponge, D. and Raabe, D. and Gault, B.
ACTA MATERIALIA. Volume: 150 (2018) - 2018 • 149
On the detection of multiple events in atom probe tomography
Peng, Z. and Vurpillot, F. and Choi, P.-P. and Li, Y. and Raabe, D. and Gault, B.
ULTRAMICROSCOPY. Volume: 189 (2018) - 2018 • 148
Enhancement of hardness, modulus and fracture toughness of the tetragonal (Fe,Cr)2B and orthorhombic (Cr,Fe)2B phases with addition of Cr
Lentz, J. and Röttger, A. and Großwendt, F. and Theisen, W.
MATERIALS AND DESIGN. Volume: 156 (2018) - 2018 • 147
Atomic-scale insights into surface species of electrocatalysts in three dimensions
Li, T. and Kasian, O. and Cherevko, S. and Zhang, S. and Geiger, S. and Scheu, C. and Felfer, P. and Raabe, D. and Gault, B. and Mayrhofer, K.J.J.
NATURE CATALYSIS. Volume: 1 (2018) - 2018 • 146
Strain-Induced Asymmetric Line Segregation at Faceted Si Grain Boundaries
Liebscher, C.H. and Stoffers, A. and Alam, M. and Lymperakis, L. and Cojocaru-Mirédin, O. and Gault, B. and Neugebauer, J. and Dehm, G. and Scheu, C. and Raabe, D.
PHYSICAL REVIEW LETTERS. Volume: 121 (2018) - 2018 • 145
Formation of eta carbide in ferrous martensite by room temperature aging
Lu, W. and Herbig, M. and Liebscher, C.H. and Morsdorf, L. and Marceau, R.K.W. and Dehm, G. and Raabe, D.
ACTA MATERIALIA. Volume: 158 (2018) - 2018 • 144
Atomic Layer Deposition of Nickel on ZnO Nanowire Arrays for High-Performance Supercapacitors
Ren, Q.-H. and Zhang, Y. and Lu, H.-L. and Wang, Y.-P. and Liu, W.-J. and Ji, X.-M. and Devi, A. and Jiang, A.-Q. and Zhang, D.W.
ACS APPLIED MATERIALS AND INTERFACES. Volume: 10 (2018) - 2017 • 143
Unearthing [3-(Dimethylamino)propyl]aluminium(III) Complexes as Novel Atomic Layer Deposition (ALD) Precursors for Al2O3: Synthesis, Characterization and ALD Process Development
Mai, L. and Gebhard, M. and de los Arcos, T. and Giner, I. and Mitschker, F. and Winter, M. and Parala, H. and Awakowicz, P. and Grundmeier, G. and Devi, A.
CHEMISTRY - A EUROPEAN JOURNAL. Volume: 23 (2017) - 2017 • 142
Characterization of DC magnetron plasma in Ar/Kr/N2 mixture during deposition of (Cr,Al)N coating
Bobzin, K. and Bagcivan, N. and Theiß, S. and Brugnara, R. and Bibinov, N. and Awakowicz, P.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 50 (2017) - 2017 • 141
Mössbauer spectroscopy evidence of intrinsic non-stoichiometry in iron telluride single crystals
Kiiamov, A.G. and Lysogorskiy, Y.V. and Vagizov, F.G. and Tagirov, L.R. and Tayurskii, D.A. and Croitori, D. and Tsurkan, V. and Loidl, A.
ANNALEN DER PHYSIK. Volume: 529 (2017) - 2017 • 140
Influence of PE-CVD and PE-ALD on defect formation in permeation barrier films on PET and correlation to atomic oxygen fluence
Mitschker, F. and Steves, S. and Gebhard, M. and Rudolph, M. and Schücke, L. and Kirchheim, D. and Jaritz, M. and Brochhagen, M. and Hoppe, C. and Dahlmann, R. and Böke, M. and Benedikt, J. and Giner, I. and De los Arcos, T. and Hopmann, C. and Grundmeier, G. and Devi, A. and Awakowicz, P.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 50 (2017) - 2017 • 139
Nanostructure of and structural defects in a Mo2BC hard coating investigated by transmission electron microscopy and atom probe tomography
Gleich, S. and Fager, H. and Bolvardi, H. and Achenbach, J.-O. and Soler, R. and Pradeep, K.G. and Schneider, J.M. and Dehm, G. and Scheu, C.
JOURNAL OF APPLIED PHYSICS. Volume: 122 (2017) - 2017 • 138
Review Article: Unraveling synergistic effects in plasma-surface processes by means of beam experiments
Von Keudell, A. and Corbella, C.
JOURNAL OF VACUUM SCIENCE AND TECHNOLOGY A: VACUUM, SURFACES AND FILMS. Volume: 35 (2017) - 2017 • 137
Self-Diffusion of Surface Defects at Copper-Water Interfaces
Kondati Natarajan, S. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 121 (2017) - 2017 • 136
Tracing the coupled atomic shear and shuffle for a cubic to a hexagonal crystal transition
Wang, H.L. and Hao, Y.L. and He, S.Y. and Du, K. and Li, T. and Obbard, E.G. and Hudspeth, J. and Wang, J.G. and Wang, Y.D. and Wang, Y. and Prima, F. and Lu, N. and Kim, M.J. and Cairney, J.M. and Li, S.J. and Yang, R.
SCRIPTA MATERIALIA. Volume: 133 (2017) - 2017 • 135
Formation of nanometer-sized Cu-Sn-Se particles in Cu2ZnSnSe4 thin-films and their effect on solar cell efficiency
Schwarz, T. and Cojocaru-Mirédin, O. and Mousel, M. and Redinger, A. and Raabe, D. and Choi, P.-P.
ACTA MATERIALIA. Volume: 132 (2017) - 2017 • 134
Absolutely calibrated mass spectrometry measurement of reactive and stable plasma chemistry products in the effluent of a He/H2O atmospheric plasma
Willems, G. and Benedikt, J. and Von Keudell, A.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 50 (2017) - 2017 • 133
Recommended reading list of early publications on atomic layer deposition-Outcome of the "Virtual Project on the History of ALD"
Ahvenniemi, E. and Akbashev, A. R. and Ali, S. and Bechelany, M. and Berdova, M. and Boyadjiev, S. and Cameron, D. C. and Chen, R. and Chubarov, M. and Cremers, V. and Devi, A. and Drozd, V. and Elnikova, L. and Gottardi, G. and Grigoras, K. and Hausmann, D. M. and Hwang, C. S. and Jen, S. and Kallio, T. and Kanervo, J. and Khmelnitskiy, I. and Kim, D. H. and Klibanov, L. and Koshtyal, Y. and Krause, A. O. I. and Kuhs, J. and Kaerkkaenen, I. and Kaariainen, M. and Kaariainen, T. and Lamagna, L. and Lapicki, A. A. and Leskela, M. and Lipsanen, H. and Lyytinen, J. and Malkov, A. and Malygin, A. and Mennad, A. and Militzer, C. and Molarius, J. and Norek, M. and Ozgit-Akgun, C. and Panov, M. and Pedersen, H. and Piallat, F. and Popov, G. and Puurunen, R. L. and Rampelberg, G. and Ras, R. H. A. and Rauwel, E. and Roozeboom, F. and Sajavaara, T. and Salami, H. and Savin, H. and Schneider, N. and Seidel, T. E. and Sundqvist, J. and Suyatin, D. B. and Torndahl, T. and van Ommen, J. R. and Wiemer, C. and Ylivaara, O. M. E. and Yurkevich, O.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A. Volume: 35 (2017) - 2017 • 132
Review Article: Recommended reading list of early publications on atomic layer deposition - Outcome of the "virtual Project on the History of ALD"
Ahvenniemi, E. and Akbashev, A.R. and Ali, S. and Bechelany, M. and Berdova, M. and Boyadjiev, S. and Cameron, D.C. and Chen, R. and Chubarov, M. and Cremers, V. and Devi, A. and Drozd, V. and Elnikova, L. and Gottardi, G. and Grigoras, K. and Hausmann, D.M. and Hwang, C.S. and Jen, S.-H. and Kallio, T. and Kanervo, J. and Khmelnitskiy, I. and Kim, D.H. and Klibanov, L. and Koshtyal, Y. and Krause, A.O.I. and Kuhs, J. and Kärkkänen, I. and Kääriäinen, M.-L. and Kääriäinen, T. and Lamagna, L. and Łapicki, A.A. and Leskelä, M. and Lipsanen, H. and Lyytinen, J. and Malkov, A. and Malygin, A. and Mennad, A. and Militzer, C. and Molarius, J. and Norek, M. and Özgit-Akgün, Ç. and Panov, M. and Pedersen, H. and Piallat, F. and Popov, G. and Puurunen, R.L. and Rampelberg, G. and Ras, R.H.A. and Rauwel, E. and Roozeboom, F. and Sajavaara, T. and Salami, H. and Savin, H. and Schneider, N. and Seidel, T.E. and Sundqvist, J. and Suyatin, D.B. and Törndahl, T. and Van Ommen, J.R. and Wiemer, C. and Ylivaara, O.M.E. and Yurkevich, O.
JOURNAL OF VACUUM SCIENCE AND TECHNOLOGY A: VACUUM, SURFACES AND FILMS. Volume: 35 (2017) - 2017 • 131
Crystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored
Leineweber, A. and Hickel, T. and Azimi-Manavi, B. and Maisel, S.B.
ACTA MATERIALIA. Volume: 140 (2017) - 2017 • 130
Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts
Zegkinoglou, I. and Zendegani, A. and Sinev, I. and Kunze, S. and Mistry, H. and Jeon, H.S. and Zhao, J. and Hu, M.Y. and Alp, E.E. and Piontek, S. and Smialkowski, M. and Apfel, U.-P. and Körmann, F. and Neugebauer, J. and Hickel, T. and Roldan Cuenya, B.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 139 (2017) - 2017 • 129
Interstitial atoms enable joint twinning and transformation induced plasticity in strong and ductile high-entropy alloys
Li, Z. and Tasan, C.C. and Springer, H. and Gault, B. and Raabe, D.
SCIENTIFIC REPORTS. Volume: 7 (2017) - 2017 • 128
Revealing the Presence of Mobile Molecules on the Surface
Antczak, G. and Boom, K. and Morgenstern, K.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 121 (2017) - 2017 • 127
Long-term thermal stability of nanoclusters in ODS-Eurofer steel: An atom probe tomography study
Zilnyk, K.D. and Pradeep, K.G. and Choi, P. and Sandim, H.R.Z. and Raabe, D.
JOURNAL OF NUCLEAR MATERIALS. Volume: 492 (2017) - 2017 • 126
Comparison of the quantitative analysis performance between pulsed voltage atom probe and pulsed laser atom probe
Takahashi, J. and Kawakami, K. and Raabe, D.
ULTRAMICROSCOPY. Volume: 175 (2017) - 2016 • 125
Atom probe tomography of metallic nanostructures
Hono, K. and Raabe, D. and Ringer, S.P. and Seidman, D.N.
MRS BULLETIN. Volume: 41 (2016) - 2016 • 124
Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations
Duncan, J. and Harjunmaa, A. and Terrell, R. and Drautz, R. and Henkelman, G. and Rogal, J.
PHYSICAL REVIEW LETTERS. Volume: 116 (2016) - 2016 • 123
Resistance of Amphiphilic Polysaccharides against Marine Fouling Organisms
Bauer, S. and Alles, M. and Arpa-Sancet, M.P. and Ralston, E. and Swain, G.W. and Aldred, N. and Clare, A.S. and Finlay, J.A. and Callow, M.E. and Callow, J.A. and Rosenhahn, A.
BIOMACROMOLECULES. Volume: 17 (2016) - 2016 • 122
Atomic-layer-controlled deposition of TEMAZ/O2-ZrO2 oxidation resistance inner surface coatings for solid oxide fuel cells
Keuter, T. and Mauer, G. and Vondahlen, F. and Iskandar, R. and Menzler, N.H. and Vaßen, R.
SURFACE AND COATINGS TECHNOLOGY. Volume: 288 (2016) - 2016 • 121
Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes
Gastegger, M. and Kauffmann, C. and Behler, J. and Marquetand, P.
JOURNAL OF CHEMICAL PHYSICS. Volume: 144 (2016) - 2016 • 120
Adsorption of Helium Atoms on Two-Dimensional Substrates
Burganova, R. and Lysogorskiy, Y. and Nedopekin, O. and Tayurskii, D.
JOURNAL OF LOW TEMPERATURE PHYSICS. Volume: 185 (2016) - 2016 • 119
Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires
Nematollahi, Gh.A. and Grabowski, B. and Raabe, D. and Neugebauer, J.
ACTA MATERIALIA. Volume: 111 (2016) - 2016 • 118
Diffusion of solutes in fcc Cobalt investigated by diffusion couples and first principles kinetic Monte Carlo
Neumeier, S. and Rehman, H.U. and Neuner, J. and Zenk, C.H. and Michel, S. and Schuwalow, S. and Rogal, J. and Drautz, R. and Göken, M.
ACTA MATERIALIA. Volume: 106 (2016) - 2016 • 117
Elemental distributions within multiphase quaternary Pb chalcogenide thermoelectric materials determined through three-dimensional atom probe tomography
Yamini, A. and Li, T. and Mitchell, D.R.G. and Cairney, J.M.
NANO ENERGY. Volume: 26 (2016) - 2016 • 116
Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe-Mn-Al-C low density steel
Yao, M.J. and Dey, P. and Seol, J.-B. and Choi, P. and Herbig, M. and Marceau, R.K.W. and Hickel, T. and Neugebauer, J. and Raabe, D.
ACTA MATERIALIA. Volume: 106 (2016) - 2016 • 115
Atomic displacement in the CrMnFeCoNi high-entropy alloy - A scaling factor to predict solid solution strengthening
Okamoto, N.L. and Yuge, K. and Tanaka, K. and Inui, H. and George, E.P.
AIP ADVANCES. Volume: 6 (2016) - 2016 • 114
New insights into the phase transformations to isothermal ω and ω-assisted α in near β-Ti alloys
Li, T. and Kent, D. and Sha, G. and Stephenson, L.T. and Ceguerra, A.V. and Ringer, S.P. and Dargusch, M.S. and Cairney, J.M.
ACTA MATERIALIA. Volume: 106 (2016) - 2016 • 113
Formation of nanosized grain structure in martensitic 100Cr6 bearing steels upon rolling contact loading studied by atom probe tomography
Li, Y.J. and Herbig, M. and Goto, S. and Raabe, D.
MATERIALS SCIENCE AND TECHNOLOGY (UNITED KINGDOM). Volume: 32 (2016) - 2016 • 112
Local Platinum Environments in a Solid Analogue of the Molecular Periana Catalyst
Soorholtz, M. and Jones, L.C. and Samuelis, D. and Weidenthaler, C. and White, R.J. and Titirici, M.-M. and Cullen, D.A. and Zimmermann, T. and Antonietti, M. and Maier, J. and Palkovits, R. and Chmelka, B.F. and Schüth, F.
ACS CATALYSIS. Volume: 6 (2016) - 2016 • 111
Atomic mobility in the overheated amorphous GeTe compound for phase change memories
Sosso, G.C. and Behler, J. and Bernasconi, M.
PHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE. Volume: 213 (2016) - 2016 • 110
Beam-induced atomic migration at Ag-containing nanofacets at an asymmetric Cu grain boundary
Peter, N.J. and Liebscher, C.H. and Kirchlechner, C. and Dehm, G.
JOURNAL OF MATERIALS RESEARCH. Volume: 32 (2016) - 2015 • 109
Atomic layer-by-layer construction of Pd on nanoporous gold via underpotential deposition and displacement reaction
Yan, X. and Xiong, H. and Bai, Q. and Frenzel, J. and Si, C. and Chen, X. and Eggeler, G. and Zhang, Z.
RSC ADVANCES. Volume: 5 (2015) - 2015 • 108
Atomic scale investigation of non-equilibrium segregation of boron in a quenched Mo-free martensitic steel
Li, Y.J. and Ponge, D. and Choi, P. and Raabe, D.
ULTRAMICROSCOPY. Volume: 159 (2015) - 2015 • 107
Combining structural and chemical information at the nanometer scale by correlative transmission electron microscopy and atom probe tomography
Herbig, M. and Choi, P. and Raabe, D.
ULTRAMICROSCOPY. Volume: 153 (2015) - 2015 • 106
Segregation of boron at prior austenite grain boundaries in a quenched martensitic steel studied by atom probe tomography
Li, Y.J. and Ponge, D. and Choi, P. and Raabe, D.
SCRIPTA MATERIALIA. Volume: 96 (2015) - 2015 • 105
Microfluidic detachment assay to probe the adhesion strength of diatoms
Alles, M. and Rosenhahn, A.
BIOFOULING. Volume: 31 (2015) - 2015 • 104
Influence of Adsorption Kinetics upon the Electrochemically Reversible Hydrogen Oxidation Reaction
Lin, C. and Jiao, X. and Tschulik, K. and Batchelor-Mcauley, C. and Compton, R.G.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 119 (2015) - 2015 • 103
Interface engineering and nanoscale characterization of Zn(S,O) alternative buffer layer for CIGS thin film solar cells
Soni, P. and Cojocaru-Miredin, O. and Raabe, D.
2015 IEEE 42ND PHOTOVOLTAIC SPECIALIST CONFERENCE, PVSC 2015. Volume: (2015) - 2015 • 102
Modelling and evaluation of hydrogen desorption kinetics controlled by surface reaction and bulk diffusion for magnesium hydride
Drozdov, I.V. and Vaßen, R. and Stöver, D.
RSC ADVANCES. Volume: 5 (2015) - 2015 • 101
Autonomous Repair Mechanism of Creep Damage in Fe-Au and Fe-Au-B-N Alloys
Zhang, S. and Kwakernaak, C. and Tichelaar, F.D. and Sloof, W.G. and Kuzmina, M. and Herbig, M. and Raabe, D. and Brück, E. and van der Zwaag, S. and van Dijk, N.H.
METALLURGICAL AND MATERIALS TRANSACTIONS A: PHYSICAL METALLURGY AND MATERIALS SCIENCE. Volume: 46 (2015) - 2015 • 100
Dynamic strain-induced transformation: An atomic scale investigation
Zhang, H. and Pradeep, K.G. and Mandal, S. and Ponge, D. and Springer, H. and Raabe, D.
SCRIPTA MATERIALIA. Volume: 109 (2015) - 2015 • 99
Atomic scale study of CU clustering and pseudo-homogeneous Fe-Si nanocrystallization in soft magnetic FeSiNbB(CU) alloys
Pradeep, K.G. and Herzer, G. and Raabe, D.
ULTRAMICROSCOPY. Volume: 159 (2015) - 2015 • 98
Atomic oxygen dynamics in an air dielectric barrier discharge: A combined diagnostic and modeling approach
Baldus, S. and Schröder, D. and Bibinov, N. and Schulz-Von Der Gathen, V. and Awakowicz, P.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 48 (2015) - 2015 • 97
Atom probe informed simulations of dislocation-precipitate interactions reveal the importance of local interface curvature
Prakash, A. and Guénolé, J. and Wang, J. and Müller, J. and Spiecker, E. and Mills, M.J. and Povstugar, I. and Choi, P. and Raabe, D. and Bitzek, E.
ACTA MATERIALIA. Volume: 92 (2015) - 2015 • 96
Grain boundary segregation in multicrystalline silicon: Correlative characterization by EBSD, EBIC, and atom probe tomography
Stoffers, A. and Cojocaru-Mirédin, O. and Seifert, W. and Zaefferer, S. and Riepe, S. and Raabe, D.
PROGRESS IN PHOTOVOLTAICS: RESEARCH AND APPLICATIONS. Volume: 23 (2015) - 2015 • 95
Quantitative chemical-structure evaluation using atom probe tomography: Short-range order analysis of Fe-Al
Marceau, R.K.W. and Ceguerra, A.V. and Breen, A.J. and Raabe, D. and Ringer, S.P.
ULTRAMICROSCOPY. Volume: 157 (2015) - 2015 • 94
Atom probe tomography investigation of heterogeneous short-range ordering in the 'komplex' phase state (K-state) of Fe-18Al (at.%)
Marceau, R.K.W. and Ceguerra, A.V. and Breen, A.J. and Palm, M. and Stein, F. and Ringer, S.P. and Raabe, D.
INTERMETALLICS. Volume: 64 (2015) - 2015 • 93
New approaches to nanoparticle sample fabrication for atom probe tomography
Felfer, P. and Li, T. and Eder, K. and Galinski, H. and Magyar, A.P. and Bell, D.C. and Smith, G.D.W. and Kruse, N. and Ringer, S.P. and Cairney, J.M.
ULTRAMICROSCOPY. Volume: 159 (2015) - 2015 • 92
Nanocatalysis: Size- and shape-dependent chemisorption and catalytic reactivity
Roldan Cuenya, B. and Behafarid, F.
SURFACE SCIENCE REPORTS. Volume: 70 (2015) - 2015 • 91
Spectroscopic and Microscopic Investigations of Degradation Processes in Polymer Surface-Near Regions during the Deposition of SiOx Films
Mitschker, F. and Dietrich, J. and Ozkaya, B., Dr. and De los Arcos, T., Dr. and Giner, I., Dr. and Awakowicz, P., Prof. and Grundmeier, G., Prof.
PLASMA PROCESSES AND POLYMERS. Volume: 12 (2015) - 2015 • 90
3D structural and atomic-scale analysis of lath martensite: Effect of the transformation sequence
Morsdorf, L. and Tasan, C.C. and Ponge, D. and Raabe, D.
ACTA MATERIALIA. Volume: 95 (2015) - 2015 • 89
Evaluation of the Electrochemical Stability of Model Cu-Pt(111) Near-Surface Alloy Catalysts
Tymoczko, J. and Calle-Vallejo, F. and Čolić, V. and Schuhmann, W. and Bandarenka, A.S.
ELECTROCHIMICA ACTA. Volume: 179 (2015) - 2015 • 88
How Atomic Steps Modify Diffusion and Inter-adsorbate Forces: Empirical Evidence from Hopping Dynamics in Na/Cu(115)
Godsi, O. and Corem, G. and Kravchuk, T. and Bertram, C. and Morgenstern, K. and Hedgeland, H. and Jardine, A.P. and Allison, W. and Ellis, J. and Alexandrowicz, G.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 6 (2015) - 2015 • 87
Cd and impurity redistribution at the p-n junction of CIGS based solar cells resolved by atom-probe tomography
Koprek, A. and Cojocaru-Miredin, O. and Wuerz, R. and Freysoldt, C. and Raabe, D.
2015 IEEE 42ND PHOTOVOLTAIC SPECIALIST CONFERENCE, PVSC 2015. Volume: (2015) - 2015 • 86
Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L12 -Co3 Al
Koßmann, J. and Hammerschmidt, T. and Maisel, S. and Müller, S. and Drautz, R.
INTERMETALLICS. Volume: 64 (2015) - 2015 • 85
Homogeneity and composition of AlInGaN: A multiprobe nanostructure study
Krause, F.F. and Ahl, J.-P. and Tytko, D. and Choi, P.-P. and Egoavil, R. and Schowalter, M. and Mehrtens, T. and Müller-Caspary, K. and Verbeeck, J. and Raabe, D. and Hertkorn, J. and Engl, K. and Rosenauer, A.
ULTRAMICROSCOPY. Volume: 156 (2015) - 2015 • 84
Mechanical properties, microstructure and thermal stability of a nanocrystalline CoCrFeMnNi high-entropy alloy after severe plastic deformation
Schuh, B. and Mendez-Martin, F. and Völker, B. and George, E.P. and Clemens, H. and Pippan, R. and Hohenwarter, A.
ACTA MATERIALIA. Volume: 96 (2015) - 2015 • 83
Deformation induced alloying in crystalline - metallic glass nano-composites
Guo, W. and Yao, J. and Jägle, E.A. and Choi, P.-P. and Herbig, M. and Schneider, J.M. and Raabe, D.
MATERIALS SCIENCE AND ENGINEERING A. Volume: 628 (2015) - 2015 • 82
Atom probe tomography study of internal interfaces in Cu2 ZnSnSe4 thin-films
Schwarz, T. and Cojocaru-Mirédin, O. and Choi, P. and Mousel, M. and Redinger, A. and Siebentritt, S. and Raabe, D.
JOURNAL OF APPLIED PHYSICS. Volume: 118 (2015) - 2015 • 81
Relationship Between Damping Capacity and Variations of Vacancies Concentration and Segregation of Carbon Atom in an Fe-Mn Alloy
Wen, Y. and Xiao, H. and Peng, H. and Li, N. and Raabe, D.
METALLURGICAL AND MATERIALS TRANSACTIONS A: PHYSICAL METALLURGY AND MATERIALS SCIENCE. Volume: 46 (2015) - 2015 • 80
Interface engineering and characterization at the atomic-scale of pure and mixed ion layer gas reaction buffer layers in chalcopyrite thin-film solar cells
Cojocaru-Mirédin, O. and Fu, Y. and Kostka, A. and Sáez-Araoz, R. and Beyer, A. and Knaub, N. and Volz, K. and Fischer, C.-H. and Raabe, D.
PROGRESS IN PHOTOVOLTAICS: RESEARCH AND APPLICATIONS. Volume: 23 (2015) - 2015 • 79
Structural stability of Fe-based topologically close-packed phases
Ladines, A.N. and Hammerschmidt, T. and Drautz, R.
INTERMETALLICS. Volume: 59 (2015) - 2015 • 78
Guided mass spectrum labelling in atom probe tomography
Haley, D. and Choi, P. and Raabe, D.
ULTRAMICROSCOPY. Volume: 159 (2015) - 2015 • 77
Hydrogen diffusion and segregation in α iron ∑ 3 (111) grain boundaries
Hamza, M. and Hatem, T.M. and Raabe, D. and El-Awady, J.A.
ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, PROCEEDINGS (IMECE). Volume: 9-2015 (2015) - 2015 • 76
Dynamic strain aging studied at the atomic scale
Aboulfadl, H. and Deges, J. and Choi, P. and Raabe, D.
ACTA MATERIALIA. Volume: 86 (2015) - 2014 • 75
Position of Cu atoms at the Pt(111) electrode surfaces controls electrosorption of (H)SO4 (2)- from H2SO4 electrolytes
Tymoczko, J. and Schuhmann, W. and Bandarenka, A.S.
CHEMELECTROCHEM. Volume: 1 (2014) - 2014 • 74
Coupled atomistic-continuum study of the effects of C atoms at α-Fe dislocation cores
Chockalingam, K. and Janisch, R. and Hartmaier, A.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 22 (2014) - 2014 • 73
Impact of Mn on the solution enthalpy of hydrogen in austenitic Fe-Mn alloys: A first-principles study
Von Appen, J. and Dronskowski, R. and Chakrabarty, A. and Hickel, T. and Spatschek, R. and Neugebauer, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY. Volume: 35 (2014) - 2014 • 72
Control of solid catalysts down to the atomic scale: Where is the limit?
Schüth, F.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 53 (2014) - 2014 • 71
A new class of solid Lewis acid catalysts based on interlayer expansion of layered silicates of the RUB-36 type with heteroatoms
De Baerdemaeker, T. and Gies, H. and Yilmaz, B. and Müller, U. and Feyen, M. and Xiao, F.-S. and Zhang, W. and Yokoi, T. and Bao, X. and De Vos, D.E.
JOURNAL OF MATERIALS CHEMISTRY A. Volume: 2 (2014) - 2014 • 70
Stabilizing CuPc coordination networks on Ag(100) by Ag atoms
Antczak, G. and Kamiński, W. and Morgenstern, K.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 119 (2014) - 2014 • 69
Site occupation of Nb atoms in ternary Ni-Ti-Nb shape memory alloys
Shi, H. and Frenzel, J. and Martinez, G.T. and Van Rompaey, S. and Bakulin, A. and Kulkova, S. and Van Aert, S. and Schryvers, D.
ACTA MATERIALIA. Volume: 74 (2014) - 2014 • 68
Crystallization, phase evolution and corrosion of Fe-based metallic glasses: An atomic-scale structural and chemical characterization study
Duarte, M.J. and Kostka, A. and Jimenez, J.A. and Choi, P. and Klemm, J. and Crespo, D. and Raabe, D. and Renner, F.U.
ACTA MATERIALIA. Volume: 71 (2014) - 2014 • 67
Atomic imaging of carbon-supported Pt, Pt/Co, and Ir@Pt nanocatalysts by atom-probe tomography
Li, T. and Bagot, P.A.J. and Christian, E. and Theobald, B.R.C. and Sharman, J.D.B. and Ozkaya, D. and Moody, M.P. and Tsang, S.C.E. and Smith, G.D.W.
ACS CATALYSIS. Volume: 4 (2014) - 2014 • 66
Influence of zwitterionic SAMs on protein adsorption and the attachment of algal cells
Bauer, S. and Alles, M. and Finlay, J.A. and Callow, J.A. and Callow, M.E. and Rosenhahn, A.
JOURNAL OF BIOMATERIALS SCIENCE, POLYMER EDITION. Volume: 25 (2014) - 2014 • 65
Reactivity of metal catalysts in glucose-fructose conversion
Loerbroks, C. and vanRijn, J. and Ruby, M.-P. and Tong, Q. and Schüth, F. and Thiel, W.
CHEMISTRY - A EUROPEAN JOURNAL. Volume: 20 (2014) - 2014 • 64
Representing potential energy surfaces by high-dimensional neural network potentials
Behler, J.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 26 (2014) - 2014 • 63
Convergence of an analytic bond-order potential for collinear magnetism in Fe
Ford, M.E. and Drautz, R. and Hammerschmidt, T. and Pettifor, D.G.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 22 (2014) - 2014 • 62
Quantum-mechanical study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals
Friák, M. and Zhu, L.-F. and Lymperakis, L. and Titrian, H. and Aydin, U. and Janus, A.M. and Fabritius, H.-O. and Ziegler, A. and Nikolov, S. and Hemzalová, P. and Raabe, D. and Neugebauer, J.
KEY ENGINEERING MATERIALS. Volume: 592-593 (2014) - 2014 • 61
Adsorption and reactivity of nitrogen atoms on silica surface under plasma exposure
Marinov, D. and Guaitella, O. and de los Arcos, T. and von Keudell, A. and Rousseau, A.
JOURNAL OF PHYSICS D-APPLIED PHYSICS. Volume: 47 (2014) - 2014 • 60
Synthesis of WO3 nanoblades by the dealloying of glancing angle deposited W-Fe nanocolumnar thin films
Khare, C. and Stepanovich, A. and Buenconsejo, P.J.S. and Ludwig, Al.
NANOTECHNOLOGY. Volume: 25 (2014) - 2014 • 59
Shape-dependent catalytic oxidation of 2-butanol over Pt nanoparticles supported on γ-Al2O3
Mistry, H. and Behafarid, F. and Zhou, E. and Ono, L.K. and Zhang, L. and Roldan Cuenya, B.
ACS CATALYSIS. Volume: 4 (2014) - 2014 • 58
Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W
Čák, M. and Hammerschmidt, T. and Rogal, J. and Vitek, V. and Drautz, R.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 26 (2014) - 2013 • 57
Time-resolved characterization of a filamentary argon discharge at atmospheric pressure in a capillary using emission and absorption spectroscopy
Schröter, S. and Pothiraja, R. and Awakowicz, P. and Bibinov, N. and Böke, M. and Niermann, B. and Winter, J.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 46 (2013) - 2013 • 56
Nano- and microcrystal investigations of precipitates, interfaces and strain fields in Ni-Ti-Nb by various TEM techniques
Schryvers, D. and Shi, H. and Martinez, G.T. and Van Aert, S. and Frenzel, J. and Van Humbeeck, J.
MATERIALS SCIENCE FORUM. Volume: 738-739 (2013) - 2013 • 55
Adsorption of methanethiolate and atomic sulfur at the Cu(111) surface: A computational study
Seema, P. and Behler, J. and Marx, D.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 117 (2013) - 2013 • 54
Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys
Pei, Z. and Zhu, L.-F. and Friák, M. and Sandlöbes, S. and Von Pezold, J. and Sheng, H.W. and Race, C.P. and Zaefferer, S. and Svendsen, B. and Raabe, D. and Neugebauer, J.
NEW JOURNAL OF PHYSICS. Volume: 15 (2013) - 2013 • 53
Interfacial structure and chemistry of GaN on Ge(111)
Zhang, S. and Zhang, Y. and Cui, Y. and Freysoldt, C. and Neugebauer, J. and Lieten, R.R. and Barnard, J.S. and Humphreys, C.J.
PHYSICAL REVIEW LETTERS. Volume: 111 (2013) - 2013 • 52
Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals
Zhu, L.-F. and Friák, M. and Lymperakis, L. and Titrian, H. and Aydin, U. and Janus, A.M. and Fabritius, H.-O. and Ziegler, A. and Nikolov, S. and Hemzalová, P. and Raabe, D. and Neugebauer, J.
JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS. Volume: 20 (2013) - 2013 • 51
Bimodal substrate biasing to control gamma-Al2O3 deposition during reactive magnetron sputtering
Prenzel, M. and Kortmann, A. and Stein, A. and von Keudell, A. and Nahif, F. and Schneider, J. M.
JOURNAL OF APPLIED PHYSICS. Volume: 114 (2013) - 2013 • 50
Understanding the detection of carbon in austenitic high-Mn steel using atom probe tomography
Marceau, R.K.W. and Choi, P. and Raabe, D.
ULTRAMICROSCOPY. Volume: 132 (2013) - 2013 • 49
Blocking growth by an electrically active subsurface layer: The effect of si as an antisurfactant in the growth of GaN
Markurt, T. and Lymperakis, L. and Neugebauer, J. and Drechsel, P. and Stauss, P. and Schulz, T. and Remmele, T. and Grillo, V. and Rotunno, E. and Albrecht, M.
PHYSICAL REVIEW LETTERS. Volume: 110 (2013) - 2013 • 48
Combining emission and absorption spectroscopy at rare earth spectral lines: Plasma temperature measurements in ceramic metal halide lamps
Ruhrmann, C. and Westermeier, M. and Höbing, T. and Bergner, A. and Denissen, C. and Suijker, J. and Awakowicz, P. and Mentel, J.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 46 (2013) - 2013 • 47
Controlled manipulation of single atoms and small molecules using the scanning tunnelling microscope
Morgenstern, K. and Lorente, N. and Rieder, K.-H.
PHYSICA STATUS SOLIDI (B) BASIC RESEARCH. Volume: 250 (2013) - 2013 • 46
Adhesion of marine fouling organisms on hydrophilic and amphiphilic polysaccharides
Bauer, S. and Arpa-Sancet, M.P. and Finlay, J.A. and Callow, M.E. and Callow, J.A. and Rosenhahn, A.
LANGMUIR. Volume: 29 (2013) - 2012 • 45
Thermally induced structural changes in incommensurate calcium barium niobate Ca 0.28Ba 0.72Nb 2O 6 (CBN28)
Graetsch, H.A. and Schreuer, J. and Burianek, M. and Mühlberg, M.
JOURNAL OF SOLID STATE CHEMISTRY. Volume: 196 (2012) - 2012 • 44
Incommensurate modulation of calcium barium niobate (CBN28 and Ce:CBN28)
Graetsch, H.A. and Pandey, C.S. and Schreuer, J. and Burianek, M. and Mühlberg, M.
ACTA CRYSTALLOGRAPHICA SECTION B: STRUCTURAL SCIENCE. Volume: 68 (2012) - 2012 • 43
A scheme to combine molecular dynamics and dislocation dynamics
Brinckmann, S. and Mahajan, D.K. and Hartmaier, A.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 20 (2012) - 2012 • 42
Film deposition on the inner surface of tubes using atmospheric-pressure Ar-CH 4, Ar-C 2H 2 and Ar-C 2H 2-H 2 plasmas: Interpretation of film properties from plasma-chemical kinetics
Pothiraja, R. and Engelhardt, M. and Bibinov, N. and Awakowicz, P.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 45 (2012) - 2012 • 41
Ab initio study of the interaction of H with substitutional solute atoms in α-Fe: Trends across the transition-metal series
Psiachos, D. and Hammerschmidt, T. and Drautz, R.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 65 (2012) - 2012 • 40
Magnetically polarized Ir dopant atoms in superconducting Ba(Fe 1-xIr x) 2As 2
Dean, M.P.M. and Kim, M.G. and Kreyssig, A. and Kim, J.W. and Liu, X. and Ryan, P.J. and Thaler, A. and Bud'ko, S.L. and Strassheim, W. and Canfield, P.C. and Hill, J.P. and Goldman, A.I.
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS. Volume: 85 (2012) - 2012 • 39
Construction of high-dimensional neural network potentials using environment-dependent atom pairs
Jose, K.V.J. and Artrith, N. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 136 (2012) - 2012 • 38
Crystal chemistry and properties of mullite-type Bi 2M 4O 9: An overview
Schneider, H. and Fischer, R.X. and Gesing, T.M. and Schreuer, J. and Mühlberg, M.
INTERNATIONAL JOURNAL OF MATERIALS RESEARCH. Volume: 103 (2012) - 2012 • 37
The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries
Freysoldt, C. and Pfanner, G. and Neugebauer, J.
JOURNAL OF NON-CRYSTALLINE SOLIDS. Volume: 358 (2012) - 2012 • 36
Atomic ordering effect in Ni 50Mn 37Sn 13 magnetocaloric ribbons
Wu, D. and Xue, S. and Frenzel, J. and Eggeler, G. and Zhai, Q. and Zheng, H.
MATERIALS SCIENCE AND ENGINEERING A. Volume: 534 (2012) - 2012 • 35
A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes
Klaver, T.P.C. and Madsen, G.K.H. and Drautz, R.
INTERMETALLICS. Volume: 31 (2012) - 2012 • 34
Atomic scale effects of alloying, partitioning, solute drag and austempering on the mechanical properties of high-carbon bainitic-austenitic TRIP steels
Seol, J.-B. and Raabe, D. and Choi, P.-P. and Im, Y.-R. and Park, C.-G.
ACTA MATERIALIA. Volume: 60 (2012) - 2011 • 33
Investigating the influence of the operating frequency on the gas phase emitter effect of dysprosium in ceramic metal halide lamps
Reinelt, J. and Westermeier, M. and Ruhrmann, C. and Bergner, A. and Luijks, G.M.J.F. and Awakowicz, P. and Mentel, J.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 44 (2011) - 2011 • 32
First-principles investigation of the effect of carbon on the stacking fault energy of Fe-C alloys
Abbasi, A. and Dick, A. and Hickel, T. and Neugebauer, J.
ACTA MATERIALIA. Volume: 59 (2011) - 2011 • 31
Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions
Udyansky, A. and Von Pezold, J. and Dick, A. and Neugebauer, J.
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS. Volume: 83 (2011) - 2011 • 30
Anodic repassivation of low energy Au-implanted ultra-thin anodic Al 2O 3
Mardare, A.I. and Melnikov, A. and Wieck, A.D. and Hassel, A.W.
PHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE. Volume: 208 (2011) - 2011 • 29
Pulsed-laser atom probe studies of a precipitation hardened maraging TRIP steel
Dmitrieva, O. and Choi, P. and Gerstl, S.S.A. and Ponge, D. and Raabe, D.
ULTRAMICROSCOPY. Volume: 111 (2011) - 2011 • 28
Chemical gradients across phase boundaries between martensite and austenite in steel studied by atom probe tomography and simulation
Dmitrieva, O. and Ponge, D. and Inden, G. and Millán, J. and Choi, P. and Sietsma, J. and Raabe, D.
ACTA MATERIALIA. Volume: 59 (2011) - 2011 • 27
Length-scale modulated and electrocatalytic activity enhanced nanoporous gold by doping
Wang, X. and Frenzel, J. and Wang, W. and Ji, H. and Qi, Z. and Zhang, Z. and Eggeler, G.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 115 (2011) - 2011 • 26
Characterization of nano-sized precipitates in a Mn-based lean maraging steel by atom probe tomography
Millán, J. and Ponge, D. and Raabe, D. and Choi, P. and Dmitrieva, O.
STEEL RESEARCH INTERNATIONAL. Volume: 82 (2011) - 2011 • 25
Isolated silicon dangling bonds on a water-saturated n+-doped Si(001)-2 × 1 surface: An XPS and STM study
Gallet, J.-J. and Bournel, F. and Rochet, F. and Köhler, U. and Kubsky, S. and Silly, M.G. and Sirotti, F. and Pierucci, D.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 115 (2011) - 2011 • 24
Anomalous scaling in heteroepitaxial island dynamics on Ag(100)
Zaum, C. and Rieger, M. and Reuter, K. and Morgenstern, K.
PHYSICAL REVIEW LETTERS. Volume: 107 (2011) - 2011 • 23
Spatial dynamics of helium metastables in sheath or bulk dominated rf micro-plasma jets
Niermann, B. and Hemke, T. and Babaeva, N.Y. and Böke, M. and Kushner, M.J. and Mussenbrock, T. and Winter, J.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 44 (2011) - 2011 • 22
Induced magnetic Cu moments and magnetic ordering in Cu2MnAl thin films on MgO(0 0 1) observed by XMCD
Krumme, B. and Herper, H.C. and Erb, D. and Weis, C. and Antoniak, C. and Warland, A. and Westerholt, K. and Entel, P. and Wende, H.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 44 (2011) - 2011 • 21
Evolution of the structure and chemical state of Pd nanoparticles during the in situ catalytic reduction of NO with H2
Paredis, K. and Ono, L.K. and Behafarid, F. and Zhang, Z. and Yang, J.C. and Frenkel, A.I. and Cuenya, B.R.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 133 (2011) - 2011 • 20
X-ray photoelectron spectroscopy on implanted argon as a tool to follow local structural changes in thin films
Lahrood, A. R. and de los Arcos, T. and Prenzel, M. and von Keudell, A. and Winter, J.
THIN SOLID FILMS. Volume: 520 (2011) - 2011 • 19
Comparative atom probe study of Cu(In,Ga)Se 2 thin-film solar cells deposited on soda-lime glass and mild steel substrates
Choi, P.-P. and Cojocaru-Mirédin, O. and Wuerz, R. and Raabe, D.
JOURNAL OF APPLIED PHYSICS. Volume: 110 (2011) - 2011 • 18
Characterization of oxidation and reduction of a platinum-rhodium alloy by atom-probe tomography
Li, T. and Marquis, E.A. and Bagot, P.A.J. and Tsang, S.C. and Smith, G.D.W.
CATALYSIS TODAY. Volume: 175 (2011) - 2011 • 17
Thermal stability of TiAIN/CrN multilayer coatings studied by atom probe tomography
Choi, P.-P. and Povstugar, I. and Ahn, J.-P. and Kostka, A. and Raabe, D.
ULTRAMICROSCOPY. Volume: 111 (2011) - 2011 • 16
Atomic-scale mechanisms of deformation-induced cementite decomposition in pearlite
Li, Y.J. and Choi, P. and Borchers, C. and Westerkamp, S. and Goto, S. and Raabe, D. and Kirchheim, R.
ACTA MATERIALIA. Volume: 59 (2011) - 2011 • 15
Atom probe tomography characterization of heavily cold drawn pearlitic steel wire
Lia, Y.J. and Choi, P. and Borchers, C. and Chen, Y.Z. and Goto, S. and Raabe, D. and Kirchheim, R.
ULTRAMICROSCOPY. Volume: 111 (2011) - 2011 • 14
Characterization of grain boundaries in Cu(In,Ga)Se 2 films using atom-probe tomography
Cojocaru-Mirédin, O. and Choi, P.-P. and Abou-Ras, D. and Schmidt, S.S. and Caballero, R. and Raabe, D.
IEEE JOURNAL OF PHOTOVOLTAICS. Volume: 1 (2011) - 2011 • 13
Atomic-scale distribution of impurities in cuinse2-based thin-film solar cells
Cojocaru-Miredin, O. and Choi, P. and Wuerz, R. and Raabe, D.
ULTRAMICROSCOPY. Volume: 111 (2011) - 2010 • 12
Where Does the Lithium Go? - A Study of the Precipitates in the Stir Zone of a Friction Stir Weld in a Li-containing 2xxx Series Al Alloy
Rao, J.C. and Payton, E.J. and Somsen, C. and Neuking, K. and Eggeler, G. and Kostka, A. and Dos Santos, J.F.
ADVANCED ENGINEERING MATERIALS. Volume: 12 (2010) - 2010 • 11
"Artificial atoms" in magnetic fields: Wave-function shaping and phase-sensitive tunneling
Lei, W. and Notthoff, C. and Peng, J. and Reuter, D. and Wieck, A. and Bester, G. and Lorke, A.
PHYSICAL REVIEW LETTERS. Volume: 105 (2010) - 2010 • 10
Development of a method to determine Burgers vectors from atomistic data
Hua, J. and Hartmaier, A.
JOURNAL OF PHYSICS: CONFERENCE SERIES. Volume: 240 (2010) - 2010 • 9
Determination of argon resonance line emission in an ICP hitting a biological sample
Mertmann, P. and Bibinov, N. and Halfmann, H. and Awakowicz, P.
PLASMA SOURCES SCIENCE AND TECHNOLOGY. Volume: 19 (2010) - 2010 • 8
Shape-dependent catalytic properties of Pt nanoparticles
Mostafa, S. and Behafarid, F. and Croy, J.R. and Ono, L.K. and Li, L. and Yang, J.C. and Frenkel, A.I. and Cuenya, B.R.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 132 (2010) - 2010 • 7
Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the Ni-Al system
Zhang, L. and Du, Y. and Chen, Q. and Steinbach, I. and Huang, B.
INTERNATIONAL JOURNAL OF MATERIALS RESEARCH. Volume: 101 (2010) - 2010 • 6
Diffusivities of an Al-Fe-Ni melt and their effects on the microstructure during solidification
Zhang, L. and Du, Y. and Steinbach, I. and Chen, Q. and Huang, B.
ACTA MATERIALIA. Volume: 58 (2010) - 2010 • 5
Characterization of the effluent of a He/O-2 microscale atmospheric pressure plasma jet by quantitative molecular beam mass spectrometry
Ellerweg, D. and Benedikt, J. and von Keudell, A. and Knake, N. and Schulz-von der Gathen, V.
NEW JOURNAL OF PHYSICS. Volume: 12 (2010) - 2010 • 4
Dissociation of oxygen on Ag(100) induced by inelastic electron tunneling
Sprodowski, C. and Mehlhorn, M. and Morgenstern, K.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 22 (2010) - 2010 • 3
Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys
Friák, M. and Neugebauer, J.
INTERMETALLICS. Volume: 18 (2010) - 2010 • 2
Oxidation of 2-propanol by peroxo titanium complexes: A combined experimental and theoretical study
Friese, D.H. and Hättig, C. and Rohe, M. and Merz, K. and Rittermeier, A. and Muhler, M.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 114 (2010) - 2009 • 1
Removal of model proteins using beams of argon ions, oxygen atoms and molecules: Mimicking the action of low-pressure Ar/O2 ICP discharges
Kylián, O. and Benedikt, J. and Sirghi, L. and Reuter, R. and Rauscher, H. and Von Keudell, A. and Rossi, F.
PLASMA PROCESSES AND POLYMERS. Volume: 6 (2009)