The Workshop is organised by the Chair for Microsystems Technology and the Chair of Applied Electrodynamics and Plasma Technology at the Ruhr University Bochum. For further details and registration please see the link below.
MAT4HY.NRW und H2Raum laden erneut zur Vernetzung: Entwickeln Sie gemeinsam mit uns Ideen zu Projekten und Wasserstoffthemen weiter und testen Sie Ihr Wasserstoffwissen!
Weitere Informationen, Agenda und Anmeldemöglichkeit zur Veranstaltung:
The behavior of a material is highly influenced by its microstructure. In order to use a material resource-
efficiently, it is important to know its behavior as precisely as possible and to be able to simulate it in a time-
efficient manner. To capture complex local microstructural effects such as phase transformations or crystal
plasticity, we present a two-scale approach which utilizes a finite element (FE) formulation at the macroscale and
a fast Fourier transformation (FFT)-based description at the microscale [1, 2]. We would like to present the two-
scale method’s ability to model highly resolved thermo-mechanically coupled problems and its application in the
field of microstructural evolutions in polycrystalline materials, e.g. [4]. An additional focus of our presentation is
on the introduction of model order reduction techniques. We propose an approach, which is based on an
adaptively chosen reduced set of Fourier modes [3] and thus decreases the high computational costs of the FFT-
based microstructure simulation.
[1] J. Spahn, H. Andrae, M. Kabel, and R. Müller. A multiscale approach for modeling progressive damage of composite materials using fast
fourier transforms. Computer Methods in Applied Mechanics and Engineering, 268, 871-883, 2014.
[2] J. Kochmann, J. R. Mianroodi, S. Wulfinghoff, B. Svendsen, and S. Reese. Two-scale, FE-FFT- and phase-field based computational
modeling of bulk microstructure evolution and macroscopic material behavior. Computer Methods in Applied Mechanics and
Engineering, 305, 89-110, 2016.
[3] C. Gierden, J. Waimann, B. Svendsen, and S. Reese. FFT-based simulation using a reduced set of frequencies adapted to the underlying
microstructure, Computer Methods in Material Science 21.1, 51-58, 2021.
[4] J. Waimann, C. Gierden, and S. Reese. Simulation of phase transformations in polycrystalline shape memory alloys using fast Fourier
transforms. Proceeding of ECCOMAS Congress (Scipedia), 1-9, 2022.
A rapidly expanding research area involves the development of routes to shape programmable three-dimensional (3D) structures with feature sizes in the mesoscopic range (that is, between tens of nanometres and hundreds of micrometres). A goal is to establish methods to control the properties of materials systems and the function of devices, through not only static architectures, but also morphable structures and shape-shifting processes. Soft matter equipped with responsive
components can switch between designed shapes, but cannot support the types of dynamic morphing capabilities needed to reproduce continuous shape-shifting processes of interest for many applications. Challenges lie in the establishment of 3D assembly/fabrication techniques compatible with wide classes of materials and 3D geometries, and schemes to program target shapes after fabrication.
In this talk, I will introduce a mechanics-guided assembly approach that exploits controlled buckling for constructing complex 3D micro/nanostructures from patterned two-dimensional (2D) micro/nanoscale precursors that can be easily formed using established semiconductor technologies. This approach applies to a very broad set of materials (e.g., semiconductors, poly-
mers, metals, and ceramics) and even their heterogeneous integration, over a wide range of length scales (e.g., from 100 nm to 10 cm).
To allow realization of 3D mesostructures that are capable of qualitative shape reconfiguration, we devise a loading-path controlled strategy that relies on elastomer platforms deformed in different time sequences to elastically alter the 3D geometries of supported mesostructures via nonlinear buckling. I will also introduce a recent work on shape programmable soft surface, constructed from a matrix of filamentary metal traces, driven by programmable, distributed electromagnetic forces that follow from the passage of electrical currents in the presence of a static magnetic field. Under the guidance of a mechanics model-based strategy to solve the inverse problem, the surface can morph into a wide range of 3D target shapes and shape-shifting processes. The compatibility of our approaches with the state-of-the-art fabrication/processing techniques, along with the versatile capabilities, allow transformation of diverse existing 2D microsystems into complex configurations,
providing unusual design options in the development of novel functional devices.
The 6th Materials Chain International Conference (MCIC) brings together researchers, scientists and industry professionals to explore the latest advancements and applications of inorganic functional materials. The event will feature 12 invited talks and a poster session, providing a platform to discuss cutting-edge research, share insights and foster collaborations.
Abstract:
In this presentation, Noel will discuss the use of multiscale tests and models to investigate the deformation behaviour of a martensitic (body centre cubic) steel P91, used in power plant piping. At the microscale electron back scattered diffraction (EBSD )is used to track the orientation changes in the material, while digital image correlation is used to monitor strain at the meso-scale. A novel shear test specimen has been developed to allow large deformations ( > 40% strain) to be monitored in-situ in a scanning electron microscope (SEM) in conjunction with EBDS measurement. Micro-pillar compression using a nano-indenter is also used to examine deformation of a single crystal (grain) of the material and to determine the relevant slip systems to be used in a crystal plasticity finite element model. The ability of the crystal plasticity model to predict the deformation in the shear test and micropillar compression test is assessed.
Bio:
Noel O’Dowd has been Professor of Mechanical Engineering at the University of Limerick since 2006. Prior to this, he was Reader at the Department of Mechanical Engineering, Imperial College London. From 2010 to 2016 he was director of the Materials and Surface Science Research Institute (now part of the Bernal Institute) at the University of Limerick. Noel’s research interests are in the mechanical behaviour of materials, including fracture mechanics, computational mechanics and constitutive modelling, He published over 150 articles on these topics with web of science h-index of 33. His research on constraint based fracture mechanics and residual stress have been incorporated into the British Standard’s Guide to methods for assessing the acceptability of flaws in metallic structures (BS 7910).
The Materials Science and Technology Seminar is jointly organized by the IM (Institute for Materials) and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation). Mem-bers of the RUB Materials Research Department MRD, the Materials Chain and of the DGM Regionalforum Rhein-Ruhr are cordially invited to participate in the seminar.
Phase-field simulations based on the Landau-Ginzburg-Devonshire theory extend the time and length scales in comparison to molecular dynamics (MD) simulations. The interpretation and adaption of the continuum model parameters is not trivial, but crucial for a correct up-scaling of MD results from ideal and defective ferroelectric single crystals.
MD simulations using a core-shell potential for polarization switching in ferroelectric barium titanate (BTO) with and without vacancy defects are carried out. Crucial material properties such as elastic and piezoelectric tensor components, kinetic coefficients, as well as domain wall characteristics are extracted from the MD data to adjust the anisotropic gradient energy. To generate a complete energy landscape, a proposed parametrization workflow involves determining all coefficients for the 6th order Landau polynomial from polarization reversal characteristics. Polarization switching in BTO involves localized nucleation and subsequent domain growth, driven by an applied electric field. MD simulation data proves the role of thermal activation in domain nucleation, resulting in a notable scatter in coercive fields within small systems. From statistic analysis of this data we calculate the activation parameters for BTO that govern polarization switching at coercive fields not only for perfect, but also those containing vacancy defects, and the domain wall energies. An approach comparable to the nudged elastic band method is applied in the phase-field simulations to probe the barriers by transitions over the critical nucleus.
The method is important for phase-field simulations of domain nucleation and domain wall motion in presence of point defects carrying mono- or dipolar electric fields as well as elastic strain fields, and for the motion and interactions of multiple domain walls.
Our research focuses on employing Focused Ion Beam (FIB) and Atom Probe
Tomography (APT) to investigate the atomic and molecular signatures in
biological systems. We will first present how to tune various materials using
charged particle beams to fabricate unprecedented 1D and 3D nanostructures.
The fundamental insights into dynamics provide knowledge for precisely
controlling these nanostructures across a wide spectrum of applications.
Additionally, we explore new routes for APT imaging, including the use of
graphene coating to ‘disguise’ the surface of insulated and biological samples.
Successful APT imaging of biological targets, such as antibiotic-resistant bacteria
(superbugs) and proteins, provides us unique atom-by-atom views. New
opportunities for adding laser micromachining to achieve high-throughput
imaging will also be discussed.
The Materials Science and Technology Seminar is jointly organized by the IM (Institute for Materials) and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation). Mem-bers of the RUB Materials Research Department MRD and of the DGM Regionalforum Rhein-Ruhr are cordially invited to participate in the seminar.
The Materials Science and Technology Seminar is jointly organized by the IM (Institute for Materials) and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation). Mem-bers of the RUB Materials Research Department MRD, THe UA Ruhr Materials Chain and of the DGM Regionalforum Rhein-Ruhr are cordially invited to participate in the seminar,
The MRD Industry Day is organised in cooperation with the Incubator Materials and will feature nine presentations and a panel discussion.
Further details will be announced in due time.
The green transition requires discovery and development of new catalyst materials for sustainable production of chemicals and fuels. However, it is difficult to predict a material, which might have a high catalytic activity for a given reaction, therefore the development of catalysts up until now has been driven mainly by trial and error. It would increase the pace of development, if we could predict a range of promising materials or if we at least could understand the limitations of catalysis. In this context high entropy alloys offer a chemical space of possible materials where the composition can be smoothly varied and where the properties also might vary in a seamless manner. This is good news for catalysis as such a smooth space is easier to explore to determine the interesting regions in composition space. Furthermore, the highly heterogeneous nature of a high entropy alloy surface reveals fundamental effects which are important for chemistry on surfaces in general but are overlooked in the classic mean field view on catalysis.
A physically informed understanding of plasticity is essential for accurate models. Discrete dislocation dynamics (DDD) offer a framework for studying plastic deformation on the microscopic length-scale. Validating these models with experimental data is however challenging, as dislocation structures in bulk specimens and their evolution under load are not directly accessible through standard imaging techniques. Recent developments on synchrotron-based dark-field X-ray microscopy (DFXM) have enabled the measurement of such structures in in-situ strained tensile specimens.
This talk will present recent results of dislocation interaction in in-situ strained
aluminium tensile specimens. A workflow for extraction and identification of the
observed dislocation structures and their interface to discrete dislocation dynamics
simulations will be shown.
This study employs Molecular dynamics (MD) simulation to investigate effects and governing mechanisms of diethylenetriamine (DETA) and diethylethanolamine (DEEA) as the mutual amine solvent, along with N-methyl-2-pyrrolidone (NMP) and water as co-solvents, on the efficiency of CO2 absorption within a biphasic solvent system. To parametrize the CO2 loading in terms of atomic scale evolution, partial radial distribution function (PRDF) as well as atomic coordination number (CN) are carefully defined for carbon in CO2 and N in the solution. Using these two parameters, efficiency of solution as well as kinetic of the reactions could be captured for variety of compositions. PRDF graphs mostly provide qualitative results on the beginning of capturing reactions and C-N bond length, while CN outputs can quantitatively monitor the CO2 loading and C-N bonding creations. Comparing different solution ratios over time showed that increasing DETA can intensify the absorption rate significantly by adding more absorption sites in the solution. CN analysis for 1, 2 and 3M of DETA shows that 17, 24 and 29% of active DETA sites (i.e. their N atoms) can capture a CO2 molecule in the same time period. An experimental methodology was followed to validate the MD results.
For more information contact alexander.hartmaier@rub.de
The Materials Science and Technology Seminar is jointly organized by the IM (Institute for Materials) and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation). Members of the RUB Materials Research Department MRD and of the DGM Regionalforum Rhein-Ruhr are cordially invited to participate in the seminar. For further information please contact: Dr. Manuel Piacenza, icams@rub.de
We perform a large scale study of
conventional superconducting materials
using a machine-learning accelerated high-
throughput workflow. We start by creating
a comprehensive dataset of around 7000
electron-phonon calculations performed
with reasonable convergence parameters.
This dataset is then used to train a robust
machine learning model capable of
predicting the electron-phonon and
superconducting properties based on
structural, compositional, and electronic
ground-state properties. Using this
machine, we evaluate the transition
temperature (Tc) of approximately 200000
metallic compounds, all of which on the
convex hull of thermodynamic stability (or
close to it) to maximize the probability of
synthesizability. Compounds predicted to
have Tc values exceeding 5 K are further
validated using density-functional
perturbation theory.
The Materials Science and Technology Seminar is jointly organized by the IM (Institute for Materials) and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation).
The 6th ECR Day will be held on October 24th, 2023 at RUB's Convention Centre (VZ).
For the sixth year, early career researchers will gathered to network and exchange views on their respective research topics with colleagues from difference sub-disciplines of materials science. Lectures from the research fields thermodynamics & kinetics in materials, interface-dominated materials, microstructure & mechanical properties, and thin films, micro- & nanosystems will be followed by a postersession.
Participation is free of charge, however registration is required: the number of participants is restricted to 70 due to the limited space available. Therefore, your swift reply is very much appreciated.
Please register by September 10, 2023 via email to advanced-discussions@icams.rub.de. Just let us know your name and affiliation.
The foundation of the scientific method is reliable data. Digitalization provides more and more accessible data, including in Materials Science. The amount and quality of available data, however, need new approaches to use the contained knowledge to its full potential. In Materials Science these new methods are developed and applied in the emerging field of Materials Informatics through the application of Artificial Intelligence methods.
The 2023 Materials Chain International Conference: Materials Science Meets Artificial Intelligence – Advancements in Research and Innovation (MCIC 2023) brings together scientists from experiments and simulations as well as industry. We will discuss current developments and open questions in data-driven materials science from atomistic to microstructure descriptions and structure-property relationships as well as in research data management.
Registration and abstract submission for poster contributions is open July 21st. The conference is free of charge.
The present work focuses on developing an integrating approach for investigating the role of multiple (microstructure-dependent) mechanisms responsible for hydrogen embrittlement (HE) using experiments and simulations. HE leads to early failure of metals under monotonic and fatigue loading which is so far not well understood. However, multiple microstructure-dependent mechanisms such as Hydrogen Enhanced DEcohesion (HEDE), and Hydrogen Enhanced Dislocation Emission (HELP) are widely recognized as responsible mechanisms for HE. In the presentation, experimental results from uniaxial tests, fatigue crack initiation, and short crack propagation studies will be discussed first with a focus on highlighting the role of individual mechanisms. Further, simulation results using crystal plasticity finite element framework will be discussed, highlighting the role of microstructure to promote individual mechanisms towards hydrogen accumulation at grain boundaries or crack front, leading to early failure.
Dr. Dhiraj Kumar Mahajan from Ropar Mechanics of Materials Laboratory,
Department of Mechanical Engineering, Indian Institute of Technology Ropar,
will lecture on
“Understanding the interplay of multiple mechanisms of hydrogen embrittlement using experiments and simulations”
at ICAMS, Ruhr-University Bochum, Room IC FW 02-718.
The objective of the 2023 MRD Industry Day is to shed light on how research in materials processing, microsystem technologies, and materials simulation at RUB is transferred into industry activities. Three dedicated sessions will each feature talks from MRD scientists, RUB start-up teams and partners from industry on one of those specific research fields. The talks will also demonstrate the diversity of materials science at RUB and beyond.
The lecture program will be complimented by an exhibition that further promotes the exchange between scientists, start-ups and industry representatives. The expo is open to exhibitors from science, industry and start-ups to present their latest innovations in materials-related research and products.
In the established series of conferences for plasma technology, the PT20 is one of the leading platforms for the latest developments in the broad field of plasma technology. It serves the scientific and technical exchange of ideas and experiences. The spectrum of topics ranges from the urgent questions of sustainable energy supply and techniques for improving materials to the innovative field of plasma technology applications in medicine.
The host is the Chair of Applied Electrodynamics and Plasma Technology in cooperation with the Research Department Plasmas with Complex Interactions and the Deutsche Gesellschaft für Plasmatechnologie e.V. (DGPT).
Data-driven materials science based on artificial intelligence (AI) algorithms has facilitated breakthroughs in materials optimization and design. Of particular interest are active learning algorithms, where datasets are collected by smart sampling on-the-fly in the search for optimal solutions. We encoded such a probabilistic algorithm into the Bayesian Optimization Structure Search (BOSS) Python tool for materials research. We utilized this versatile tool in computational studies of functional materials, like molecular surface adsorbates, thin films, solid-solid interfaces, molecular conformers, and even to optimise experimental outcomes. Agreement between optimal solutions and experimental measurements suggests that active learning is capable of good accuracy at computational costs up to 10 times smaller than other approaches. In design-of-experiment tasks, BO delivers predictive models to optimize materials, processes and devices, while conducting as few experiments as possible.
The Materials Science and Technology Seminar is jointly organized by the IM (Institute for Materials) and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation). Members of the RUB Materials Research Department MRD and of the DGM Regionalforum Rhein-Ruhr are cordially invited to participate in the seminar. For further information please contact: Dr. Inmaculada
López Galilea, lopez@wtech.rub.de, phone: +49 234 32 25957.
We are currently witnessing an increasingly important role of computational materials research in industry. Three main factors are enabling this development, (i) the remarkable progress in computational methods, (ii) the availability of enormous computing power, and (iii) the development of sophisticated software environments for materials modelling. Together, these capabilities are providing unprecedented opportunities for industrial research. This lecture will illustrate the deployment of these computational approaches in solving problems in “green electronics”, irradiation effects in Zr alloys, Li-ion batteries, polymers, and CO2 capture. These examples demonstrate that computational materials research is thus making increasingly valuable contributions to sustainable and environmentally responsible technologies.
The 2022 edition of the ICAMS Advanced Discussions features the current state and future direction of the modeling of microstructure evolution in structural and functional materials. A special focus is laid on the extraction of process-microstructure-property relationships based on microstructural and scale-bridging simulation. We bring together researchers from materials science, physics, chemistry and engineering to present state-of-the-art methods and their current (multi-)physical applications and risk a glimpse into the future of the field.
Our invited speakers are:
Talk by Megan Cordill, Erich Schmid Institute for Materials Science Austrian Academy of Sciences Leoben, Austria
The Materials Science and Technology Seminar is jointly organized by the IM (Institute for Materials) and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation). Members of the RUB Materials Research Department MRD and of the DGM Regionalforum Rhein-Ruhr are cordially invited to participate in the seminar.
For further information please contact: Dr. Inmaculada López Galilea, lopez@wtech.rub.de, phone: +49 234 32 25957.
Energy harvesting, the collection of small amounts of energy from the environment to power devices, can help solve the global energy challenge without depleting natural resources. Piezoelectric, multiferroic, photovoltaic, thermoelectric and electromagnetic are some examples of materials that transduce energy from one to another. The implementation of these materials has notably prompted a shift in the design approach of electronic systems towards the goals of miniaturization, multi-functionality, high levels of integration, light weight and self-powered.
This symposium will address current challenges and strategies in materials synthesis and micro-/nanofabrication technology, device integration and advanced characterization with special emphasis on energy generation for self-powered electronics.
This symposium will be organized by Dr. Mariona Coll (ICMAB-CSIC, Barcelona), Dr. Ana Borras (ICMS-CSIC-US, Sevilla), Dr. Jose Briscoe (Queen Mary University of London) and Prof. Anjana Devi (RUB).
Dear friends of atomic layer processing,
after the positive feedback from the last workshop, we would like to continue the event series with a workshop in 2022.
RUB and Fraunhofer IMS Duisburg will jointly host this second edition of the ALPIN Network Meeting where the ALD community (academia and industry) of Germany will gather and interact.
Please go ahead and register at the following website for the two-day event. The event is free of cost!
Talk by Dr.-Ing. Tobias Brink, Max-Planck-Institut für Eisenforschung GmbH
The Materials Science and Technology Seminar is jointly organized by the IM (Institute for Materials) and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation). Members of the RUB Materials Research Department MRD and of the DGM Regionalforum Rhein-Ruhr are cordially invited to participate in the seminar.
For further information please contact: Dr. Inmaculada López Galilea, lopez@wtech.rub.de, phone: +49 234 32 25957.
Materials are a cornerstone for a sustainable energy future. Novel materials systems that harvest, store and convert energy efficiently and with only a small environmental footprint are urgently required. To this end research needs to focus on the discovery and design of novel materials, while development times from demonstration of novel materials in an adademic context to large scale industrial productions also need to be shortened.
We invited internationally renowned experts to present their latest research on materials and systems for a sustainable energy future together with selected speakers from the Materials Chain network.
Registration for MCIC 2022 is now open!
The Materials Science and Technology Seminar is jointly organized by the IfM (Institute for Materials)
and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation) at Ruhr-Universität Bochum.
For further information please contact: Dr. Inmaculada
López Galilea, lopez@wtech.rub.de, phone: +49 234 32 25957.
Our Physics Colloquium, which we offer every semester, is not only interesting for physicists. The diverse program offers a variety of topics from different disciplines. Our speakers are not only lecturers and scientists from our own faculty, but also guest speakers from all over the world.
All interested parties are cordially invited to participate.
Our Physics Colloquium, which we offer every semester, is not only interesting for physicists. The diverse program offers a variety of topics from different disciplines. Our speakers are not only lecturers and scientists from our own faculty, but also guest speakers from all over the world.
All interested parties are cordially invited to participate.
Phase transitions are a fascinating phenomenon. Ubiquitous in nature, phase transitions are central in the study of emergent phenomena in condensed matter physics as well as the basis for diverse technological applications. Caloric effects close to phase transitions may indeed be the key to reduce the future energy demands of humanity. Current caloric materials suffer from a number of drawbacks and problems. However, materials with complex phase transitions and/or complex composition may be the key to improving on caloric materials. Here, we will bring together local, national and international experts to present their research on fundamental aspects of functional phase transitions and new routes for their optimization.
SFB 837 & EURO:TUN is a special event, merging the traditional EURO:TUN conference originally scheduled for 2021 and
the SFB 837 workshop, where results from 12 years of experimental and numerical research of the Collaborative Research
Center on Interaction Modeling in Mechanized Tunneling are
presented. While the SFB 837 workshop takes a holistic view on
mechanized tunneling, combining experimental and computational approaches, the EURO:TUN conference has a strong focus
on computational methods and information models in tunneling.
Previous successful EURO:TUN conferences have been organized as ECCOMAS Thematic Conferences (2007, 2009, 2013
& 2017). SFB 837 & EURO:TUN aims to provide a forum for scientists, developers and engineers to review and discuss novel
research findings and to assess the suitability and robustness of
advanced computational methods and information models for
the design, construction and maintenance of tunnels.
Computational methods and information models have experienced increasing application in the design and construction of
underground infrastructure. Tunneling is characterized by a high
degree of uncertainty and complex interactions between the tunneling process and its environment. In addition, new tunneling
technologies and changing requirements for the construction of
tunnels (e.g. larger diameters, tunneling in difficult ground conditions, safety concerns, life time prognoses) are constituting new
challenges for adequate computational methods to be used for
prognoses and decisions to be made in the design, construction,
service and maintenance of tunnels. Information models and BIM
concepts are increasingly used and combined with computational
models for a seamless workflow in digital design and construction.
These challenges need continuous research and new solutions in
the field of information and computational modeling in tunneling.
Beyond advances in computational methods for the simulation of
the advancement process and soil-structure interactions, logistics
and construction processes of tunnels, and model-based lining
designs also advances in applications of information modeling, advanced sensing technologies, machine learning methods, and big
data analytics in tunneling and underground infrastructure will be
topics of SFB 837 & EURO:TUN.
Conference Topics
SFB 837 & EURO:TUN will be concerned with innovative computational concepts and strategies for optimized design and construction of tunnels. Topics to be addressed are:
integration of computational and information models
for tunnel planning and design,
machine-ground and soil-structure interaction,
numerical models and experimental investigations of
excavation, ground-tool interaction and face stability,
process and logistics simulation,
data driven modeling, machine learning, data mining,
and expert systems in subsurface engineering,
design of lining systems,
multi-phase and multi-scale models for soils and rocks
and the temporary and permanent support in tunneling,
procedures for parameter identification, and methods of
inverse analysis,
sensitivity analysis, uncertainty modeling and risk analysis,
Our Physics Colloquium, which we offer every semester, is not only interesting for physicists. The diverse program offers a variety of topics from different disciplines. Our speakers are not only lecturers and scientists from our own faculty, but also guest speakers from all over the world.
All interested parties are cordially invited to participate.
Our Physics Colloquium, which we offer every semester, is not only interesting for physicists. The diverse program offers a variety of topics from different disciplines. Our speakers are not only lecturers and scientists from our own faculty, but also guest speakers from all over the world.
All interested parties are cordially invited to participate.
Today the computation of large numbers of DFT data are becoming a routine task, due to efficient DFT codes, efficient workflow management and powerful high-performance computing. Together with progress in interatomic potentials, in particular the development of machine learning potentials as well as efficient implementations and parameterization codes, this means that interatomic potentials with near-DFT accuracy are now available. When combined with efficient sampling for the computation of free energies, it is therefore possible to estimate phase diagrams directly from DFT data and to supplement and assess experimental input.
At the three-day workshop we will provide tutorials and hands-on classes that cover the complete chain from high-throughput electronic structure calculations to the computation of phase diagrams. Day 1 will focus on automated workflows for the generation of DFT data. On day 2 we will discuss the parameterization and validation of interatomic potentials from DFT reference data. Day 3 will then introduce the methods and tools for the computation of thermodynamic properties and phase diagrams.
Registration: Participation is free of charge. Please register by 15 May
2022.
The workshop will be run in hybrid mode, onsite and online participation is possible.
Our Physics Colloquium, which we offer every semester, is not only interesting for physicists. The diverse program offers a variety of topics from different disciplines. Our speakers are not only lecturers and scientists from our own faculty, but also guest speakers from all over the world.
All interested parties are cordially invited to participate.
Our Physics Colloquium, which we offer every semester, is not only interesting for physicists. The diverse program offers a variety of topics from different disciplines. Our speakers are not only lecturers and scientists from our own faculty, but also guest speakers from all over the world. All interested parties are cordially invited to participate.
Transition metal oxides are prospective candidates for energy conversion applications e.g. as thermoelectrics or catalysts for the (photo-) electrocatalytic water splitting due to their abundance, chemical and thermal stability and, in particular, to the interplay of orbital, spin and lattice degrees of freedom. Nanostructuring and reduced dimensionality can lead to further functionalities that are not available in the bulk compounds. By combining DFT+U calculations and Boltzmann transport theory we explore the effect of interface polarity, confinement and strain to tune the thermoelectric properties of oxide superlattices [1-4]. Moreover, several examples for the application of density functional theory (DFT) calculations with a Hubbard U term to model, understand and tailor the catalytic activity of anode materials for the oxygen evolution reaction (OER) will be addressed. The comparison between iron and cobalt spinels [5-6] vs. perovskites [7] allows us to disentangle the role of structural motifs, crystallographic orientation and dopants. Analysis of the underlying electronic and magnetic properties indicates dynamic variation of oxidation state during OER and points towards potential active sites.
Funding by the German Research Foundation DFT within CRC TRR80 (Projects G3, G8) and TRR247 (Project B04) as well as computational time at the Leibniz Rechenzentrum and the supercomputer MagnitUDE at UDE is gratefully acknowledged.
The Materials Science and Technology Seminar is jointly organized by the IfM (Institute for Materials)
and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation) at Ruhr-Universität Bochum.
For further information please contact: Dr. Inmaculada
López Galilea, lopez@wtech.rub.de, phone: +49 234 32 25957.
The Materials Science and Technology Seminar is jointly organized by the IfM (Institute for Materials) and ICAMS (Interdisciplinary Centre for Advanced Materials Simulation) at Ruhr-Universität Bochum.
For further information please contact: Dr. Inmaculada
López Galilea, lopez@wtech.rub.de, phone: +49 234 32 25957.
Our Physics Colloquium, which we offer every semester, is not only interesting for physicists. The diverse program offers a variety of topics from different disciplines. Our speakers are not only lecturers and scientists from our own faculty, but also guest speakers from all over the world. All interested parties are cordially invited to participate.
High entropy alloys, as a fundamentally
new material design concept, are a rapidly
growing field of research in recent years
with a wide range of possibilities for
tailoring new materials with interesting
combinations of properties. These almost
unlimited design options are based on the
alloy structure of five or more elements,
which can often be present in simple
crystal structures. After the original focus
on mechanical properties, the functional
properties of this exciting class of
materials are now coming to the fore.
Current examples are high entropy alloys
for electrocatalysis, hydrogen storage and
magnetic applications as well as high
entropy oxides for batteries.
The workshop will briefly introduce the
basics of high entropy materials and then
discuss the most exciting developments in
the field of functional materials.
The third Materials Chain International Conference, MCIC 2021: Materials Discovery and Processing for Energy, will be held online via Zoom on November 22nd, 2021. The conference will focus on the following topics:
Data-driven and combinatorial materials discovery
Materials for physical energy conversion, 2D and hybrid fuctional materials
This year's MRD Materials Day is dedicated to industry collaborations. The Industry Day will thus feature tandem talks on cutting-edge research topics in materials science by:
A. Dronhofer, HC Starck - High Performance Metal Solutions,
T. Hammerschmidt, ICAMS, RUB,
C. Escher, Dörrenberg Edelstahl GmbH and
J. Boes, Chair for Materials Processing.
The Industry Day will be rounded off by introducing three of the start-up teams currently coached in the RUB Worldfactory Start-up Center's Incubator Materials.
The 2022 MRD Industry Day Research from University to Industry will be held at ZGH, RUB on May 12th, 2022.
This year's MRD Industry Day focuses on the transfer of knowledge from university to start-up to industry companies. The sessions on additive manufacturing, materials chemistry, and plasma and laser technologies will each feature talks from MRD scientists, RUB start-up teams and industry partners, shedding light on how they transferred their scientific research into industry activities.
In the afternoon, a virtual tour of the Makerspace at RUB and an interview with Christian Großmann from Ingpuls Medical GmbH will offer a deeper insight into Bochum's start-up scene.
The MRD Industry Day is organized in cooperation with Worldfactory Start-up Center's Incubator Materials at RUB.
We look forward to welcoming you to the MRD Industry Day on May 12th, 2022!
Each semester ZGH will host a Keynote Perspective Talk where an outstanding researcher will present their perspective on an emerging research topic related to interface-dominated materials. These keynote talks give room for an extended 60-minutes presentation and 30-minutes discussion. The event series will be kicked off with the keynote talk:
Abstract:"This lecture discusses methods for improving the direct sustainability of structural metals, in areas including reduced-carbon-dioxide primary production, recycling, scrap-compatible alloy design, contaminant tolerance of alloys and improved alloy longevity. The lecture also discusses the effectiveness and technological readiness of individual measures and also shows how novel structural materials enable improved energy efficiency through their reduced mass, higher thermal stability and better mechanical properties than currently available alloys."
All interested researchers are cordially invited to join the ZGH Keynote Perspective Talk on Zoom:Go to Zoom room
Meeting ID: 995 5337 3076
Password: 449575
The second Materials Chain conference figures as a platform for connecting materials research across borders and boundaries – covering the complete materials chain from basic research on materials to applied technologies and from the fundamental description of materials on the atomic scale to the properties of technical components and their manufacturing. The aim of the conference is to highlight recent trends in materials science by giving insight into current top-class research and future prospects in this area.
The Materials Day 2016 is a joint workshop of the Materials Research Department of the Ruhr-Universität Bochum and the International Max Planck Research School for Interface Controlled Materials for Energy Conversion (IMPRS-SurMat).
The workshop will showcase recent research highlights from the Research Department and the Research School.
The following invited speakers have confirmed their attendance:
Gunther Eggeler, Ruhr-Universität Bochum: On dislocation reactions in γ-channels of Ni-based single crystals in the low-temperature high-stress regime
Michael Horn von Hoegen, Universität Duisburg-Essen: Ultrafast electron diffraction at surfaces.
Christoph Janiak, Heinrich-Heine-Universität Düsseldorf: Soft wet-chemical synthesis of catalytically active metal nanoparticles in ionic liquids.
Christian Liebscher, MPI für Eisenforschung Düsseldorf: Complex alloys down to atomic resolution.
Dimitrios Manganas, MPI für Chemische Energiekonversion Mülheim a.d.R.: A unified view on heterogeneous and homogeneous catalysts through the eyes of theoretical spectroscopy.
Beatriz Roldan Cuenya, Ruhr-Universität Bochum: Selectivity control in the electroreduction of CO2 over nanostructured catalysts
The Materials Day takes place on 25 October 2016 in the conference centre (Veranstaltungszentrum) of Ruhr-Universität Bochum. Invited talks will be 30 min. including discussions, contributed talks 15 min. including discussions.
During the 2 hour lunch break there will be a poster session. Abstracts can be handed in via the online-registration form. Poster format is A0 upright.
Registration is online only. The conference is free of charge.
Please register here until 10 October 2016.
For further questions please contact mrd@rub.de.
