ICAMS Members

Prof. Dr. Ralf Drautz

Managing Director

Chair of Atomistic Modelling and Simulation

ICAMS
Ruhr-Universität Bochum
IC 02-521
Universitätsstr. 150
44801 Bochum

Tel. +49 234 32 29308
Email: Ralf Drautz

Research Interests:

Theory of effective interatomic interactions
Application to understanding, predicting and designing properties of materials
First principles statistical mechanics

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strucscan: A lightweight Python-based framework for high-throughput material simulation

Correlations of composition, structure, and hardness in the high-entropy alloy system Nb–Mo–Ta–W

Effects of thermal, elastic, and surface properties on the stability of SiC polytypes

106

Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system

Efficient parametrization of the atomic cluster expansion

Atomic-scale modeling of superalloys

Automated free-energy calculation from atomistic simulations

Theoretical investigation of the 70.5 mixed dislocations in body-centered cubic transition metals

217

Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

104

Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy

214

Design of refractory compositionally complex alloys with optimal mechanical properties

Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

Angular-dependent interatomic potential for large-scale atomistic simulation of iron: development and comprehensive comparison with existing interatomic models

Tight-binding bond parameters for dimers across the periodic table from density-functional theory

From electrons to interatomic potentials for materials simulations

Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation

153

Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer

102

Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni₃Al

152

Experimental and theoretical investigation on phase formation and mechanical properties in Cr-Co-Ni alloys processed using a novel thin-film quenching technique

Study of grain boundary self-diffusion in iron with different atomistic models

188

Predicting structure zone diagrams for thin film synthesis by generative machine learning

Fast diffusion mechanism in Li₄P₂S₆ via a concerted process of interstitial Li ions

BOPcat software package for the construction and testing of tight-binding models and bond-order potentials

173

Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior

Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials

100

Imaging individual solute atoms at crystalline imperfections in metals

Phase transitions in titanium with an analytic bond-order potential

Additive manufacturing of CMSX-4 Ni-base superalloy by selective laser melting: influence of processing parameters and heat treatment

Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li₆PS₅X (X = Br, Cl, I)

Discovery of omega-free high-temperature Ti-Ta-X shape memory alloys from first principles calculations

Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations

Influence of excess volumes induced by Re and W on dislocation motion and creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study

Pyiron: an integrated development environment for computational materials science

163

Biographical memoirs of fellows of the royal society

Stress-induced formation of TCP phases during high temperature low cycle fatigue loading of the single-crystal Ni-base superalloy ERBO/1

168

Repair of Ni-based single-crystal superalloys using vacuum plasma spray

168

Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys

Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion

Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP

First-principles characterization of reversible martensitic transformations

BOPfox program for tight-binding and analytic bond-order potential calculations

235

Atomic cluster expansion for accurate and transferable interatomic potentials

Transferability of interatomic potentials for molybdenum and silicon

Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X = Re, W, Ta) alloys

Electronic structure based descriptor for characterizing local atomic environments

{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials

Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements

Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys

Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations

Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study

Structure map including off-stoichiometric and ternary sp-d-valent compounds

Oxygen activity and peroxide formation as charge compensation mechanisms in Li₂MnO₃

Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation

138

A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy

375

Atomistic insight into the non-classical nucleation mechanism during solidification in Ni

146

Ab-initio study of C and N point defects in the C14-Fe2Nb phase

693

Metallic NiPS₃@NiOOH core-shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction

Thermodynamic and kinetic solid-liquid interface properties from transition path sampling

145

Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys

The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys

Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel

First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries

115

Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations

204

Three-parameter crystal-structure prediction for sp-d‐valent compounds

Diffusion of solutes in fcc cobalt investigated by diffusion couples and first principles kinetic Monte Carlo

106

The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1

Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases

Complexity analysis of simulations with analytic bond-order potentials

Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations

116

Bond-order potentials: Derivation and parameterization for refractory elements

Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L1₂-Co₃Al

Microsegregation and precipitates of an as-cast Co-based superalloy - microstructural characterization and phase stability modelling

On the effect of alloy composition on martensite start temperatures and latent heats in Ni–Ti-based shape memory alloys

Parallel bond order potentials for materials science simulations

^th

Structural stability of Fe-based topologically close-packed phases

Martensitic transformation between competing phases in Ti-Ta alloys: A solid-state nudged elastic band study

Non-collinear magnetism with analytic bond-order potentials

Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems

Structural transformations among austenite, ferrite and cementite in Fe-C alloys: A unified theory based on ab initio simulations

On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys

628

Vacancy mobility and interaction with transition metal solutes in Ni

Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin

Parameterized electronic description of carbon cohesion in iron grain boundaries

Applications of scale-bridging to computational materials design

Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W

Convergence of an analytic bond-order potential for collinear magnetism in Fe

First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W)

Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map

High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes

High-throughput study of the structural stability and thermoelectric properties of transition metal silicides

Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data

Modelling the lattice dynamics in Si_xGe_1-x alloys

Comparison of analytic and numerical bond-order potentials for W and Mo

Analytic bond-order potential expansion of recursion-based methods

Ab initio study of boron in α-iron: migration barriers and interaction with point defects

Environmental tight-binding modelling of nickel and cobalt clusters

Size versus electronic factors in transition metal carbide and TCP phase stability

High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes

High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides

A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes

Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series

Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study

DFT-based tight-binding modeling of iron-carbon

Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure

TCP phase stability in Ni-based superalloys

Valence-dependent analytic bond-order potential for magnetic transition metals

First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe

Development of orthogonal tight-binding models for Ti-C and Ti-N systems

Tight-binding simulation of transition-metal alloys

From electrons to materials

248

Theory of structural trends within 4d and 5d transition metal topologically close-packed phases

Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials

Optimized orthogonal tight-binding basis: Application to iron

Possible routes for synthesis of new boron-rich Fe-B and Fe_1-xCr_xB₄ compounds

Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior

Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods

TCP phase predictions in Ni-based superalloys: Structure maps revisited

New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search

105

Theoretical investigation of the Pt₃Al ground state

Atomistic modelling of materials with bond-order potentials

100

Bond-order potentials for bridging the electronic to atomistic modelling hierarchies

Binding-energy relations and equations of state for the 4d and 5d transition metals

Equation of state for transition metals

Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations

Theory of size mismatched alloy systems: many-body Kanzaki forces

Ab initio modeling of Li-B-H boron-chain alloys for hydrogen storage applications

Cluster expansions in multicomponent systems: precise expansions from noisy databases

Bond-order potential for silicon

Monte Carlo study of thermodynamic properties and clustering in the bcc Fe-Cr system

Atomic assembly of thin film materials

539-543

Modelling electrons and atoms for materials science - Foreword

Analytic bond-order potentials for modelling the growth of semiconductor thin films

Monte Carlo simulations of Fe-Cr solid solution

14 Suppl.1

Valence-dependent analytic bond-order potential for transition metals

Magnetism and thermodynamics of defect-free Fe-Cr alloys

Obtaining cluster expansion coefficients in ab initio thermodynamics of multicomponent lattice-gas systems

Structure and magnetism in bcc-based iron-cobalt alloys

Analytic bond-order potential for the gallium arsenide system

Cluster expansion-based Monte Carlo simulations of Fe-Cr solid solutions

First-principles atomistic modeling of ordering phenomena and phase diagrams

Molecular dynamics simulation of GaAs molecular beam epitaxy

895E

A fast ab initio approach to the simulation of spin dynamics

Thermodynamic properties from ab-initio calculations: New theoretical developments, and applications to various materials systems

242

On the pair-potential modelling of alloy surfaces

585

Topological k-space refinement of the configurational energy of alloys

Analytic bond-order potential for predicting structural trends across the sp-valent elements

Competition between order and phase separation in Au-Ni

Parametrization of the magnetic energy at the atomic level

First-principles modeling of magnetism and phase equilibria in binary alloys

369

Two prototypes of metal adatom configurations on Mo(112): an ab initio study for Li and Co

559

Analytic bond-order potentials for modeling the growth of semiconductor films

III

Interatomic bond-order potentials and cluster expansions

Binary construction principle for alloys discovered

Spin-cluster expansion: Parametrization of the general adiabatic magnetic energy surface with ab initio accuracy

First-principles study of the interplay between magnetism and phase equilibria in Fe-Co alloys

272

General relations between many-body potentials and cluster expansions in multicomponent systems

Ordering and magnetism in Fe-Co: Dense sequence of ground-state structures

Cluster expansion technique: An efficient tool to search for ground-state configurations of adatoms on plane surfaces

Ab-initio statistical mechanics for ordered compounds: single-defect theory vs. cluster-expansion techniques

240

The six-jump diffusion cycles in B2-compounds

194-1

Spontaneous L1(2) order at Ni90Al10(110) surfaces: An X-ray and first-principles-calculation study

The six-jump diffusion cycles in B2 compounds revisited

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Atomic cluster expansion for materials modeling

Materials Chain International Conference on Future Energy Materials and Systems 2022, Ruhr-Universität Bochum, Germany

Atomistic insights into microstructural defects and their role in H embrittlement

THERMEC’2021 International conference on processing & manufacturing of advanced materials, online event

Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al

CECAM Mixed-gen Webinar, Laussane, Switzerland, online event

Atomic cluster expansion for accurate and transferable interatomic potentials

HQS Seminars

From electrons to interatomic potentials for materials simulation

Autumn School on Correlated Electrons, Forschungszentrum Jülich, Germany

Atomic cluster expansion for accurate and transferable interatomic potentials

Modern Approaches to Coupling Scales in Materials Simulations Workshop, Technische Universität München, Germany

Data management for atomistic simulations: design and case studies

Materials Research Meeting 2019, Yokohama, Japan

Data management for atomistic simulations: design and case studies

Materials Integration International Workshop, National Institute for Materials Science, Tsukuba, Japan

Data-driven approach for the validation of interatomic potentials

Department of Aerospace Engineering Mechanics, University of Minnesota, Minneapolis, USA

Data-driven approach for the validation of interatomic potentials

Thermodynamics and Kinetics Group, NIST, Gaithersburg, USA

Ab initio simulation of finite temperature phase stabilities: concepts and application

HetSys Launch Event, Warwick, UK

Atomistic simulations for alloy development

Los Alamos National Laboratory, Los Alamos, USA

High-throughput optimization of finite temperature phase stabilities: concepts and application

DPG Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany

Development and validation of interatomic potentials and application to the simulation of phase transformations

EPFL Lausanne, Switzerland

From electrons to properties of materials

8th NRW Nano Conference, Dortmund, Germany

Analytic bond-order potentials and other developments for interatomic potentials

E-CAM Workshop: Improving the accuracy of ab initio predictions for materials Paris, France

Blick eines atomistischen Modellierers auf das Institut für Werkstoffe

50 Jahre Institut für Werkstoffe Bochum, Germany

Navigating chemical compound space with structure maps

Materials Discovery Symposium, Liverpool, UK

From electrons to properties of materials

A*STAR AME Workshop, Singapore

Prediction of structural stability with structure maps

David Pettifor Scientific Symposium, Oxford, UK

Analytic bond-order potentials for transition metals

David Pettifor Scientific Symposium, Oxford, UK

Parameterisation and transferability of analytic bond-order potentials

Modern Approaches to Coupling Scales In Materials Simulations Workshop, Lenggries, Germany

From electrons to interatomic interactions and to properties of materials

Kolloquium SFB 716, Universität Stuttgart, Germany

From the atomic interaction to thermodynamic and mechanical properties of materials

45th International Conference on Metallurgical Coatings and Thin Films, San Diego, USA

Modelling diffusion in non-dilute Ni-Re alloys: A combined kinetic Monte Carlo and cluster expansion approach

International Seminar series on Time Dependent Multiscale Phenomena of Materials, Tohoku University, Sendai, Japan

From the atomic interaction to thermodynamic and mechanical properties of materials

Physikalisches Kolloquium, TU Chemnitz, Germany

From density functional theory to analytic magnetic bond-order potentials and the calculation of thermodynamic properties

EUROMAT 2017, Thessaloniki, Greece

From density functional theory to analytic magnetic bond-order potentials

Warwick EPSRC Symposium: Density functional theory and beyond: analysis and computation, Coventry, UK

From electrons to properties of materials

Colloquium Materials Modelling, IMWF, Stuttgart, Germany

Density functional theory in a nutshell

Doctoral Retreat of SFB 1242 Hamminkeln, Germany

Structural Stability of L1 2 and TCP Phases in Co-based Superalloys

TMS Spring Meeting, San Diego, California, USA

Intermediate models for bridging from high-throughput data to materials properties

8^th International Conference on Multiscale Materials Modeling, Dijon, France

Coarse graining of the electronic structure for atomistic modelling of high-temperature materials

Beyond Nickel-Based Superalloys II, Cambridge, UK

From electrons to properties of high-temperature materials

Karlsruher Werkstoffkolloquium, KIT, Karlsruhe

From the electronic structure to transferable interatomic potentials

ESTADSM 2015, Moscow, Russia

Bond-order potentials: From the electronic structure to transferable interatomic potentials

Euromat 2015, Warsaw, Poland

Analytic bond-order potentials: From a simplified description of the electronic structure to structural stability in elements and compounds

PSI-k 2015, San Sebastian, Spain

On the effect of Ni on the martensitic transformation temperatures in near equiatomic NiTi alloys

20+1 Symposium, Bochum, Germany

Bond-order potentials: from the electronic structure to transferable interatomic potentials

Sino-German Symposium, Changchun, China

Comparing Co-based and Ni-based superalloys with density-functional theory

Departmental Lunch Colloquium of the Department of Materials Science and Engineering, Delft University of Technology, Delft, The Netherlands

Bond-order potentials: from the electronic structure to transferable interatomic potentials

CECAM Workshop Next Generation Quantum Based Molecular Dynamics: challenges and perspectives, Bremen, Germany

Topologically close-packed phases in Co-based superalloys

International Workshop on Advanced Co-based Superalloys, National Institute of Standards and Technology, Gaithersburg, USA

Bond-order potentials: From the electronic structure to transferable interatomic potentials

Linköping University, Sweden

Modelling topologically close-packed phases in superalloys and steels

International Workshop on Advanced Materials Science, Halong, Vietnam

Bond-order potentials: from the electronic structure to million atoms simulations

Workshop on Force Fields: From Atoms to Materials, Jülich, Germany

Bond-order potentials: from the electronic structure to million atoms simulations

SES Annual Technical Meeting, West Lafayette, USA

Phase stability and bond order potentials in complex phases

Compositionally Complex Alloys 2014, Munich, Germany

From high-throughput DFT calculations to thermodynamic functions

1^st International Workshop on Software Solutions for ICME, Rolduc, The Netherlands

Adaptive kinetic Monte Carlo simulations for solid-solid phase transformations

Institute for Pure and Applied Mathematics, UCLA Lake Arrowhead, CA, USA

Towards linear-scaling tight-binding for complex metallic alloys

MPIE Düsseldorf, Germany

Development of a magnetic bond-order potential for Mn phases

ICAMS² 2013, International Colloquium on Advanced Materials Simulation, Bochum, Germany

Analytic bond-order potentials including magnetism and charge transfer for modelling steel

Alex Zunger Hume Rothery Award Symposium, TMS, San Antonio, USA

Development of reduced tight-binding and bond-order potential models for Si-N nanocomposite coatings

Alex Zunger Hume Rothery Award Symposium, TMS, San Antonio, USA

Analysis of high-throughput data from simplified models of the electronic structure

MRS Fall Meeting, Boston, USA

From density-functional theory to analytic bond-order potentials: application to topologically close-packed phases

Academy of Sciences of the Czech Republic, Institute of Physics of Materials, Brno, Czech Republic

Simplified models of the electronic structure for understanding crystal phase stability

Workshop on Atomistic Modelling for Industrial Product Development, Bremen, Germany

TCP phase stability in Ni-based superalloys

NATO STO MP AVT 187-Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments, Biarritz, France

Simplified models of the electronic structure for analyzing high-throughput data

Conference on Harnessing the Materials Genome, Vail, Colorado, USA

Magnetic analytic bond-order potential for modelling iron and steel

Workshop on Magnetic Tight Binding, Institute of Physics, London, UK

Towards environmental linear-scaling tight-binding modelling

Magnetic Tight Binding, Institute of Physics, London, UK

Simplified models of the electronic structure for predicting crystal structure stability

Closing Symposium of the Collaborative Research Centre SFB 558, Bochum, Germany

Simplified models of the electronic structure for predicting crystal structure stability

DPG Spring Meeting 2012, Berlin, Germany

From the electronic structure to large-scale atomistic simulations with bond-order potentials: application to topologically close-packed phases in refractory metals

Chimie Métallurgique des Terres Rares, Institut de Chimie et des Matériaux Paris-Est, CNRS-Université Paris, France

Taking electronic-structure simulation to microscopic length scales with analytic bond-order potentials

International Symposium on Plasticity and its Current Applications, San Juan, Puerto Rico

Modelling phase stability in complex alloys

DFG Graduate School 'Stable and Metastable Multiphase Systems for High Temperature Application', Summer School 2011, Pommersfelden, Germany

Boron in ferrite: a DFT study of phase stability of binaries and boron-defect interaction

Mechanics Colloquium, Bergische Universität Wuppertal, Wuppertal, Germany

Modelling TCP phase formation in Ni-based superalloys

CECAM Workshop Materials Informatics: Tools for Design and Discovery, CECAM-HQ, EPFL Lausanne, Switzerland

Phase stability in complex alloys

Materials Design in Chemical Compound Space Workshop, IPAM, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA

From quantum mechanics to materials

Physikalisches Kolloquium, Universität Duisburg-Essen, Duisburg, Germany

The role of electron theory in metal physics

DPG Spring Meeting 2011, Dresden, Germany

From electrons to materials

Seminar Materialwissenschaften und Mathematik, Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI und Universität Bonn, St. Augustin, Germany

Advanced Materials Simulation am ICAMS

ThyssenKrupp Steel Europe Fachpresseforum Werkstoffe 2010, Essen, Germany

From electrons to materials: effective interatomic interactions from the electronic structure

Fraunhofer Institut für Werkstoffmechanik, Freiburg, Germany

Modelling the structural stability of topologically close-packed phases with analytic bond-order potentials

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

Bond-order potentials

Summer School on Computational Materials Science, San Sebastian, Spain

Materials modelling for materials design

IWMF Colloquium, Universität Stuttgart, Germany

Materials modelling for materials design

Thomas Young Centre Soiree, King’s College, London, UK

Development of analytic bond-order potentials including magnetism

CECAM Workshop-Interatomic potentials for transition metals and their compounds, Zürich, Switzerland

Development of analytic bond-order potentials including magnetism

P/T Colloquium, Los Alamos National Laboratory, Los Alamos, USA

Materials modeling for materials design

P/T Colloquium, Los Alamos National Laboratory, Los Alamos, USA

Analytic bond-order potentials including magnetism

The Vasek Vitek Honorary Symposium, TMS Annual Meeting and Exhibition 2010, Seattle, USA

Cluster expansions from analytic bond-order potentials

Didier de Fontaine - Hume Rothery Award Symposium, TMS Annual Meeting and Exhibition 2010, Seattle, USA

Challenges in modelling TCP formation in Ni-based superalloys

Deutsches Zentrum für Luft- und Raumfahrt, Köln, Germany

Bond-order potentials: bridging the electronic to atomistic modelling hierarchies in materials science

Materialwissenschaftliches Kolloquium, Technische Universität Darmstadt, Darmstadt, Germany

Materialsimulation für die Entwicklung neuer Werkstoffe

IHK Industrieausschuss, Bochum, Germany

Bond-order potentials for bridging the electronic to atomistic modelling hierarchies in materials science

Fall Meeting of the Materials Research Society (MRS), Boston (MA), USA

Ein Jahr Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)

Vorstandssitzung Wirtschaftsvereinigung Stahl und Stahlinstitut VDEh, Düsseldorf, Germany

Materialsimulation für die Entwicklung neuer Werkstoffe

Werkstoffkompetenz in NRW, Werkstoffkompetenzzentrum, Rheinbach, Germany

Challenges in modelling TCP formation in Ni-based superalloys

Workshop on Materials and Partial Differential Equations, Mathematisches Forschungsinstitut Oberwolfach, Germany

Recent progress in analytic bond-order potentials

Fifth meeting of the Asian Consortium on Computational Materials Science (ACCMS-5), Hanoi, Vietnam

Tutorial on 'Bond-order potentials: bridging the electronic-atomistic modelling hierarchies in materials science (Part I: d-valent transition metals and magnetism)'

Fifth Meeting of the Asian Consortium on Computational Materials Science (ACCMS-5), Hanoi, Vietnam

Tutorial on 'Bond-order potentials: bridging the electronic-atomistic modelling hierarchies in materials science (Part I: sp-valent materials)'

Fifth Meeting of the Asian Consortium on Computational Materials Science (ACCMS-5), Hanoi, Vietnam

Building ICAMS

Joint meeting of acatech Themennetzwerk Werkstoffe und Impulskreis Werkstoffinnovation, Frankfurt a.M., Germany

Valence-dependent analytic bond-order potentials for modelling complex intermetallic phases

Kolloquium Physikalische Chemie, LMU München, Germany

Materialsimulation für die Entwicklung neuer Werkstoffe

Freundeskreis der Ruhr-Universität Bochum, Bochum, Germany

Bond-order potentials for bridging the electronic to atomistic modelling hierarchies

Winter School on Multiscale Simulation Methods in Molecular Sciences, Forschungszentrum Jülich, Germany

From the electronic structure to interactions between atoms

Faculty of Chemistry, Ruhr-Universität Bochum, Germany

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Atomic cluster expansion for quantum-accurate simulations for carbon

5th Young Material Researchers day, Ruhr-Universität Bochum, Germany

Atomic cluster expansion for the Ag-Pd system

DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany

Atomic cluster expansion: a universal machine learning potential for magnesium

DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany

Transferable atomic cluster expansion potential for carbon

DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany

Atomic-environment descriptors with domain-knowledge of the interatomic bond

Psi-k 2022, Lausanne, Switzerland

Active learning strategies for atomic cluster expansion (ACE) models

Psi-k 2022, Lausanne, Switzerland

Modelling nano-scale carbon materials with quantum accuracy

SurMat Retreat, Akademie Biggesee, Attendorn, Germany

Parametrization of atomic cluster expansion potential for carbon

International ACE Seminar, online event

Partitioning of transition metals to the γ and γ’ phase of Co-based superalloys

4th Young Material Researchers' day, Bochum, Germany

Modelling of extended defects in superalloys

Young Researchers Meeting, Kloster Irsee, Germany

Atomistic study of hydrogen behavior in Fe in presence of crystal defects

EUROMAT 2021, Graz, Austria, online event

Automated parameterization of the atomic cluster expansion

EUROMAT 2021, Graz, Austria, online event

Investigation of tungsten plasticity using atomic cluster expansion

EUROMAT 2021, Graz, Austria, online event

Atomistic simulation of bulk and grain boundary diffusion in iron

17th International Conference on Diffusion in Solids and Liquids, Malta, online event

Machine learning structural and functional properties of transparent conducting oxides

ICAMS Advanced Discussions, Bochum, Germany

Sampling structural phase transformations in tungsten

1st Virtual Workshop on Computational Materials Science, online event

Enhanced sampling of structural phase transformations using a neural network based path collective variable

APS March Meeting 2021, online event

Data management for interatomic potentials validation and development

Open Databases Integration for Materials Design, online event

Predicting structural stability with data mining and machine learning

Superalloy Data Science, Ruhr-Universität Bochum, Germany

Atomistic description of self-diffusion in molybdenum

3rd German-Dutch Workshop on “Computational Materials Science", Domburg, Netherlands

Identifying a multi-dimensional reaction coordinate for the nucleation in binary Ni₃Al

3^rd German-Dutch Workshop on “Computational Materials Science", Domburg, Netherlands

Data-guided approach for multi-principal element alloys discovery

Theory of Complex Disorder in Materials, Linkoping, Sweden

Atomistic simulations of dislocations in iron-chromium alloys

Dislocations 2019, Haifa, Israel

Core structure and mobility of mixed ½ [111] dislocations in bcc metals

Dislocations 2019, Haifa, Israel

Atomistic simulations of mixed ½[111] dislocations in bcc transition metals

The 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics of Materials (ISAM4), Erlangen, Germany

Atomistic simulations of the iron - chromium system

The 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics of Materials (ISAM4), Erlangen, Germany

Finding the reaction coordinates for crystal nucleation in Ni₃Al from transition path sampling simulations

Materials Simulation Days, Mainz, Germany

Atomistic simulations of mixed ½[111] dislocations in bcc transition metals

IMPRS-SurMat Retreat, Kreuth, Germany

Atomistic simulation of nucleation process in binary alloy Ni₃Al

IMPRS-SurMat Retreat, Kreuth, Germany

Data-driven approach for the validation of interatomic potentials

ICAMS Advanced Discussions, Bochum, Germany

Atomistic simulations of mixed ½[111] dislocations in bcc transition metals

DPG Spring Meeting, Regensburg, Germany

An ab initio perspective on the reversible martensitic transformation in Ti-Ta shape memory alloys

DPG Spring Meeting, Regensburg, Germany

Parametrization of a bond-order potential for Ti

DPG Spring Meeting, Regensburg, Germany

Atomistic description of self-diffusion in molybdenum

DPG Spring Meeting, Regensburg, Germany

Atomistic study of nucleation and growth in Ni₃Al

DPG Spring Meeting, Regensburg, Germany

Atomistic simulations of bulk and grain boundary diffusion in bcc iron

DPG Spring Meeting, Regensburg, Germany

Validation and transferability of interatomic potentials

DPG Spring Meeting, Regensburg, Germany

Data-driven methods for multi-principal element alloys discovery

General Meeting of DFG Priority Programme Compositionally Complex Alloys – High Entropy Alloys, KIT, Karlsruhe, Germany

Data management and high-throughput workflows for atomistic simulations

Multiscale Materials Simulation and Materials Integration, Bochum, Germany

First principles characterization of reversible transformations in shape memory alloys

19th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods, Trieste, Italy

Data-driven methods in materials modeling

2nd Materials Chain International Conference 2018, Bochum, Germany

Atomic cluster expansion for accurate and transferable interatomic potentials

ADIS Workshop, Kreuth, Germany

Using Hamiltonian Monte Carlo and machine learning to speed up sampling: Application to classical spin systems

Autumn School on Correlated Electrons DMFT: From Infinite Dimensions to Real Materials, Jülich, Germany

Atomistic modeling of segregation of alloying elements to twin boundaries in Ni₃Al,(Ni,Co)₃Al and Co₃(Al,W)

EuroSuperalloys, Oxford, UK

Kinetic Monte Carlo simulations of vacancy diffusion in non-dilute Ni-X (X=Re,W,Ta) alloys

EuroSuperalloys, Oxford, UK

Ab inito study of planar defects in Ni and Co base superalloys

6th International Workshop on Co-base Superalloys, London, UK

Atomistic modelling of the structure and functional properties of technological materials