ICAMS - Interdisciplinary centre for advanced materials simulation

ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

ICAMS Members

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PD Dr. habil. Thomas Hammerschmidt

Research Group Leader

Group: Atomistic Simulation of Structural and Phase Stability
Department of Atomistic Modelling and Simulation

ICAMS
Ruhr-Universität Bochum
IC 02-571
Universitätsstr. 150
44801 Bochum

Tel. +49 234 32 29375
Email: Thomas Hammerschmidt

ORCID ID: 0000-0002-2270-4469

Research Interests:

Atomistic modelling of light elements in steel
Large-scale atomistic simulations
Analytic bond-order potentials
Density functional theory

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

7

Elemental (im-)miscibility determines phase formation of multinary nanoparticles co-sputtered in ionic liquids

4

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

106

Roadmap on machine learning in electronic structure

4

Atomic-scale modeling of superalloys

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

214

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

7

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

5

DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds

10

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

22

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

10

Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system

68

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

173

Atomic scale configuration of planar defects in the Nb-rich C₁₄ Laves phase NbFe₂

183

Thermodynamic modelling of the Ni–Zr system

116

Imaging individual solute atoms at crystalline imperfections in metals

21

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

30

Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition

5

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

31

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

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

99

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

33

Thermodynamic assessment of the Co-Ta system

64

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

235

Transferability of interatomic potentials for molybdenum and silicon

27

Electronic structure based descriptor for characterizing local atomic environments

98

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

2

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

49

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

6

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

25

Oxygen activity and peroxide formation as charge compensation mechanisms in Li₂MnO₃

5

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

138

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

693

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

9

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

204

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

28

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

51

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

6

Complexity analysis of simulations with analytic bond-order potentials

24

Bond-order potentials: Derivation and parameterization for refractory elements

23

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

64

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

50

Parallel bond order potentials for materials science simulations

^th

Structural stability of Fe-based topologically close-packed phases

59

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

26

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

22

Including the effects of pressure and stress in thermodynamic functions

251

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

81

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

15

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

21

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

25

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

87

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

21

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

65

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

TCP phase stability in Ni-based superalloys

From electrons to materials

248

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

83

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

59

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

83

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

98

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

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

105

Atomistic modelling of materials with bond-order potentials

100

Tunability of the piezoelectric fields in strained III-V semiconductors

95

Atomic processes in molecular beam epitaxy on strained InAs(137): a density-functional theory study

80

Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures

57

Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors

40

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

Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energyof InAs quantum dots

77

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

Strain field calculations of quantum dots - A comparison study of two methods

Composition and strain dependence of the piezoelectric coefficients in semiconductor alloys

1017

Elastic response of cubic crystals to biaxial strain:Analytic results and comparison to density functional theory for InAs

75

Composition and strain dependence of the piezoelectric coefficients in In_xGa_1-xAs alloys

74

Control of fine-structure splitting and excitonic binding energies in selected individual InAs/GaAs quantum dots

89

Role of strain relaxation during different stages of InAs quantum dot growth

Embedded atom simulations of Titanium systems with grain boundaries

71

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Machine-learning material properties with domain knowledge of the interatomic bond

Physics Colloqium, Ruhr-Universität Bochum, Germany

Exploration of complex intermetallics by machine learning with domain knowledge

Exploiting machine learning in multiscale modelling of materials, Warwick, UK

Machine learning the structural stability of topologically close-packed phases

Intermetallics 2021, Bad Staffelstein, Germany

Formation of precipitates of topologically close-packed phases in Ni-base and Co-base superalloys

Thermec 2021, Vienna, Austria

Machine-learning the structural stability of intermetallic phases with domain knowledge of the interatomic bond

MRS Spring Meeting, Seattle, USA

Machine-learning material properties with domain knowledge of the interatomic bond

Exploiting Machine Learning in Multiscale Modelling of Materials, Warwick, UK

Thermodynamic modelling of precipitates of topologically close-packed phases

TMS Spring Meeting 2020, San Antonio, USA

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

Electronic structure based descriptors of local atomic environments

Machine Learning and Informatics for Chemistry and Materials, Telluride Science Research Center, Colorado, USA.

Electronic-structure based exploration of materials space

Materials Science Colloquium, Institute of Materials Science, University of Stuttgart, Germany

Prediction of structural stability: from structure maps to machine learning

Friedrich-Alexander Universität Erlangen-Nürnberg, Germany

From the electronic structure to materials design

Physics Colloqium, Ruhr-Universität Bochum, Germany

Machine-learning material properties with electronic-structure based descriptors

Los Alamos National Laboratory, Los Alamos, USA

Electronic structure based descriptors of local atomic environments

ML4MS - Young Researcher's Workshop on Machine Learning for Materials Science, Aalto, Finland

Analytic bond-order potentials: From downfolding DFT eigenspectra to large-scale atomistic simulations

Frontiers in Molecular Dynamics: Machine Learning, Deep Learning and Coarse Graining Workshop, Tel-Aviv, Israel

Navigating chemical compound space with structure maps

Materials Discovery Symposium, Liverpool, UK

Prediction of structural stability with structure maps

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

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

International Conference on Applied Crystallography, Chicago, USA

Prediction of alloying windows and alloying routes with a 3D structure map

Big-Data driven Materials Science Workshop, Lausanne, Switzerland

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

TMS Spring Meeting, San Diego, California, USA

Robust crystal-structure prediction with structure maps

DPG Spring Meeting, Regensburg, Germany

Robust crystal structure with structure maps

Friedrich-Schiller Universität, Jena, Germany

Descriptors for the structural stability of sp-d valent compounds

CECAM Workshop Big Data of Materials Science, Lausanne, Switzerland

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

Topologically close-packed phases in Co-based superalloys

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

Modelling topologically close-packed phases in superalloys and steels

International Workshop on Advanced Materials Science, Halong, Vietnam

Phase stability and elasticity from first-principles

Hero-M/ICAMS Workshop, Weeze, Germany

From high-throughput DFT calculations to thermodynamic functions

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

A many fold way to model the thermodynamics of Co-Al-W

TMS Annual Meeting and Exhibition, San Diego, USA

Ab-initio calculations - Basics and application in materials science

Joint Summer School SFB/Transregio 103 & Gradkol 1229, Pommersfelden, Germany

Topologically close-packed phases in transition-metal alloys - Assessing an empirical structure map with high-throughput ab initio calculations

TMS 2013, 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

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

Ab-initio calculations - basics and application to battery materials

Summer School of the DFG Priority Programme SPP 1473, WeNDeLIB, Romrod/Alsfeld, 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

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

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

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

The Sapiens project: a call for creating sustainable thermodynamic databases

CALPHAD XIXXX, Jeju, South Korea

Challenges in modelling TCP formation in Ni-based superalloys

Deutsches Zentrum für Luft- und Raumfahrt, Köln, 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

Evidence for reduction of the critical nucleus in QD stacks

Theory, Modelling and Computational Methods for Semiconductor Materials and Nanostructures, University of Manchester, UK

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

Psi-k 2022, Lausanne, Switzerland

On the role of refractory d-shell elements in SFB/TR 103

MRD Industry Day 2021, Bochum, Germany

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

Machine learning structural and functional properties of transparent conducting oxides

ICAMS Advanced Discussions, Bochum, Germany

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

Data-driven approach for the validation of interatomic potentials

ICAMS Advanced Discussions, Bochum, Germany

Validation and transferability of interatomic potentials

DPG Spring Meeting, Regensburg, Germany

Data management and high-throughput workflows for atomistic simulations

Multiscale Materials Simulation and Materials Integration, Bochum, Germany

Data-driven methods in materials modeling

2nd Materials Chain International Conference 2018, Bochum, 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

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

10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Construction of structure and chemistry descriptors for machine-learning material properties

10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Development of analytic bond-order potentials

10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

The effect of spin fluctuations and atomic vibrations on the magnetic phase transition and the dynamical stability of iron at finite temperatures

10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany

Systematic development of analytic bond-order potentials for W, Re and Os

DPG Spring Meeting, Berlin, Germany

Data-driven assessment of the transferability of effective interatomic potentials

DPG Spring Meeting, Berlin, Germany

Data-driven approach to accelerate the development of bond-order-potentials

DPG Spring Meeting, Berlin, Germany

Numerical simulation of spin fluctuations in materials science: Magnetic bond-order potentials and hybrid Monte Carlo

DPG Spring Meeting, Berlin, Germany

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

Intermetallics 2017, Bad Staffelstein, Germany

Impact of magnetism on the stability of topologically close-packed (TCP) phases in Fe-Nb alloys

Intermetallics 2017, Bad Staffelstein, Germany

Planar defects in Ni and Co base superalloys

EUROMAT 2017, Thessaloniki, Greece

Construction, assessment and testing of bond-order potential for Fe-Nb

EUROMAT 2017, Thessaloniki, Greece

Materials data infrastructure for potential validation and data analysis

CM-ICAMS Workshop, Ebernburg, Germany

Sampling of the magnetic and structural phase transition in iron using BOPs

CM-ICAMS Workshop, Ebernburg, Germany

Thermodynamic modeling of the Ni-Zr system

CALPHAD XLVI Conference, Saint-Malo, France

High-performance computing with analytic bond-order potentials

ICAMS Advanced Discussions, Bochum, Germany

Modelling TCP and L1₂ phase stability in multi-component alloys with structure maps

Modelling and Simulation of Superalloys 2017, Ruhr-Universität, Bochum, Germany

Comparing interatomic potentials for Si and Mo

DPG Spring Meeting, Dresden, Germany

Sampling of the magnetic structure in bcc and fcc iron using bond-order potentials

DPG Spring Meeting, Dresden, Germany

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

DPG Spring Meeting, Dresden, Germany

Validation and uncertainty assessment of bond-order potentials for transition metals

TMS Annual Meeting, San Diego, USA

Structural stability of L1₂ and TCP phases in Co-based superalloys

TMS Annual Meeting, San Diego, USA

Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentials

Materials Day, Bochum, Germany

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

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

From density functional theory to magnetic potentials and phase transformation kinetics

ADIS 2016, Tegernsee, Germany

Spin dynamics with magnetic bond-order potentials

ADIS 2016, Tegernsee, Germany

Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentials

ADIS 2016, Tegernsee, Germany

Spatially resolved modeling and characterization of (de-)intercalation in Li-ion battery materials

Final Colloquium Priority Programme 1473, Bayreuth, Germany

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

Superalloys 2016, Seven Springs, USA

Tight-binding parameterizations across the periodic table

Computational Materials Science Workshop, Domburg, The Netherlands

Spin dynamics with magnetic bond-order potentials

Computational Materials Science Workshop, Domburg, The Netherlands

Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentials

Computational Materials Science Workshop, Domburg, The Netherlands

Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentials

Materials Chain International Conference 2016, Bochum, Germany

Spin dynamics with analytic bond-order potentials

Materials Chain International Conference 2016, Bochum, Germany

Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentials

ICAMS Advanced Discussions 2016, Bochum, Germany

Robust crystal-structure prediction with structure maps

ICAMS Advanced Discussions 2016, Bochum, Germany

Metropolis Monte Carlo sampling in Fe including atomic and magnetic degrees of freedom

SurMat Seminar, Altenkirchen, Germany

Tight-binding parameterizations across the periodic table

DPG Spring Meeting, Regensburg, Germany

Wurtzite to rocksalt phase transitions in binary compounds

DPG Spring Meeting, Regensburg, Germany

Sampling free energies of different phases in Fe including atomic and magnetic degrees of freedom

DPG Spring Meeting, Regensburg, Germany

Tight-binding model for sp- and sd-valent dimers

Development of Next Generation Accurate Approximate DFT/B Methods, Bremen, Germany

Modelling topologically close-packed phases in superalloys and steels

Intermetallics 2015, Bad Staffelstein, Germany

Robust crystal-structure prediction with structure maps

PSI-k 2015, San Sebastian, Spain

Parallel bond order potentials for materials science simulations

4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering (PARENG 2015), Dubrovnik, Croatia

Structure map for crystal-structure prediction of sp-d valent compounds

DPG Spring Meeting 2015, Berlin, Germany

Modeling the structural stability during delithiation in Li-Mn-Ni oxides from first-principles

DPG Spring Meeting 2015, Berlin, Germany

Bond-order potential for Fe-Nb

Computational Materials Science on Complex Energy Landscapes, Kirchdorf, Austria

Analytic bond order potentials for Fe and Fe-C: application to screw dislocations

Ab-initio description of iron and steel (ADIS): Multiple Impacts of Magnetism, Tegernsee, Germany

A systematic DFT-based analysis of binary phase diagrams in the Bragg-Williams approximation

TOFA 2014, Brno, Czech Republik

First-principles-based calculations of Al-base phase diagrams

5th Sino-German Symposium, Bochum, Germany

Atomistic modelling of cathode materials for Li-ion batteries

ICAMS Advanced Discussions 2014, Bochum, Germany

Sublattice solubility of transition metals in L12 phases in Co-based superalloys

DPG Spring Meeting 2014, Dresden, Germany

Efficient implementation of analytic bond-order potentials

DPG Spring Meeting 2014, Dresden, Germany

Influence of magnetism on the stability of binary transition-metal compounds

DPG Spring Meeting 2014, Dresden, Germany

Three-dimensional structure maps for sp-d-bonded systems

DPG Spring Meeting 2014, Dresden, Germany

Analytic bond-order potentials for Fe and Fe-C

DPG Spring Meeting 2014, Dresden, Germany

Efficient implementation of analytic bond-order potentials

DPG Spring Meeting 2014, Dresden

C, N and H binding energies in Fe₂Nb Laves phases

DPG Spring Meeting 2014, Dresden, Germany

Trends in structural stability and bulk properties of topologically close-packed phases in Fe-transition metal systems

IMPRS-SurMat Evaluation, MPIE, Düsseldorf, Germany

Analytic bond-order potentials for Fe and Fe-C

TMS Annual Meeting and Exhibition, San Diego, USA

Analytic bond-order potentials for dynamical simulations

TMS Annual Meeting and Exhibition, San Diego, USA

Stability of TCP phases in Co-based superalloys: comparison of ab initio results with structure maps

TMS Annual Meeting and Exhibition, San Diego, USA

Sublattice solubility in Co-based superalloys: dealing with disorder in atomistic calculations

4^th Interaction Week of SFB/TR 103, Bochum, Germany

Dealing with disorder in periodic ab initio calculations

ICAMS Advanced Discussions, Bochum, Germany

Mechanical properties of solid solution oxides and phosphates

ICAMS Advanced Discussions, Bochum, Germany

Analytic bond-order potentials for modelling interfaces between complex intermetallic phases

Materials Day 2013, Ruhr-Universität Bochum, Bochum, Germany

Stability of tcp phases in Co-based superalloys

49^th Symposium on Theoretical Chemistry 2013, Erlangen, Germany

Topologically close-packed phases in superalloys

EUROMAT 2013, Sevilla, Spain

High-throughput ab-initio screening of binary 3d transition-metal solid-solutions in olivine phosphates for Li-ion battery cathodes

EUROMAT 2013, Sevilla, Spain

Effect of C impurities on the structural stability of TCP phases in the Fe-Nb system

EUROMAT 2013, Sevilla, Spain

Stability of tcp phases in Co-based superalloys: results from ab intio and empirical structure maps

International workshop on advanced cobalt-base superalloys, Erlangen, Germany

Structural stability of TCP phases in the Fe-refractory element systems

MPIE-CMD Workshop, Balk, The Netherlands

Atomistic modelling of refractory metals with analytic bond-order potentials: Application to interfaceenergies between bcc-W and A15-W

Plansee Seminar 2013, Reutte, Austria

A combined DFT and compound energy formalism study of phase stability in the Co-W system

CALPHAD XLII, San Sebastian, Spain

Comparison of Ni- and Co-based superalloys by means of electronic structure and atomic size

3^rd Interaction Week of SFB/TR 103, Erlangen, Germany

A DFT informed phase-field model for electrochemical systems

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

Bond-order potentials for large-scale atomistic simulations

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

Stability of tcp phases in Co-based superalloys: comparison of ab initio results with structure maps

DPG Spring Meeting 2013, Regensburg, Germany

Stability analysis of complex phases in transition-metal alloys with analytic bond-order potentials

DPG Spring Meeting 2013 Regensburg, Germany

Polyhedron-based structure maps for pd-bonded systems

DPG Spring Meeting 2013, Regensburg, Germany

Structural stability of tcp phases in the Fe-Nb system

DPG Spring Meeting 2013, Regensburg, Germany

Comparison of Ni- and Co-based superalloys by means of electronic structure and atomic size

Workshop on Theoretical Chemistry, Mariapfarr, Austria

Bond-order potentials for Fe and Fe-C and its application to dislocations

Materials Defects 2012 - Seminar Series talk, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA

Bond-order potential for the simulation of complex phases in steel: the case of the Fe-Nb system

Materials Day 2012, Ruhr-Universität Bochum

Structural stability and interfaces of topologically close-packed phases in transition metals

MMM 2012 - 6^th International Conference on Multiscale Materials Modeling, Biopolis, Singapore

Improving the performance of Li-ion batteries by LiM_yN_(1-y)PO₄ solid solution: high-throughput calculation

MSE 2012, Darmstadt, Germany

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

Superalloys 2012, Champion, USA

Mapping TCP multiphase stability by coupling first-priciples energetics to Gibbs thermodynamics

The 14^th International IUPAC Conference on High Temperature Materials Chemistry, University of Science and Technology, Bejing, China

BOPfox interface for the openKIM project

KIM Content Carnival, Aachen, Germany

Improving the performance of Li-ion batteries by LiM_yN_(1-y)PO₄ solid solution

Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals, Berlin, Germany

SAPIENS thermophysical database for pure elements: DFT and experiments

18^th Symposium on Thermophysical Properties, Boulder, USA

Progress on SAPIENS thermophysical database for unaries

CALPHAD XLI 2012, Berkeley, USA

Bond-order potential simulations of dislocations: implementation of stress-tensor calculation

Ab-initio description of iron and steel: thermodynamics and kinetics. International scientific seminar at Ringberg Castle, Tegernsee, Germany

Boron in iron and steel: insights from density-functional theory calculations

ICAMS Advanced Discussions, Bochum, Germany

Atomistic modelling of interfaces between cubic phases and complex phases in refractory metals

DPG Spring Meeting 2012, Berlin, Germany

SAPIENS, a DFT and experimental-based thermophysical database for pure elements

DPG Spring Meeting 2012, Berlin, Germany

Analytic bond-order potentials for bcc-transition metals

DPG Spring Meeting 2012, Berlin, Germany

Point-defect interactions of boron in α-Fe

DPG Spring Meeting 2012, Berlin, Germany

High-throughput ab initio calculations of topologically close-packed phases in transition-metal alloys

TMS 2012 Annual Meeting and Exhibition, Orlando, Florida, USA

Electrochemical properties of LiFePO₄ : ab-initio approach

Materials with new design for improved lithium-ion batteries (WeNDeLIB), Bonn, Germany

Ab-initio study of B in alpha-iron: diffusion barriers and interaction with point defects

1^stAustrian-German Workshop on Computational Materials Design, Kramsach, Austria

Structure of interfaces between cubic phases and complex phases in refractory metals

1^st Austrian-German Workshop on Computational Materials Design Kramsach, Austria

Modelling the intercalation of FePO₄ for application in Li-ion battery

1^st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria

Density functional theory investigation of the structural stability of topologically close-packed phases in the Fe-Nb system

1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria

Bond-order potential simulations of dislocations: implementation of stress-tensor calculation

1^st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria

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

EUROMAT 2011 - European Congress on Advanced Materials and Processes, Montpellier, France

Atomistic modelling of complex alloys

MTU, München, Germany

Vacancies from atomistic to mesoscale

ICAMS Scientific Retreat, Akademie Biggesee, Attendorn, Germany

Boron-defect interactions in alpha-iron

MPIE-Workshop, Akademie Biggesee, Attendorn, Germany

Bond-order potentials for refractory metals

MPIE-Workshop, Akademie Biggesee, Attendorn, Germany

Calculating heat of formation using DFT: Some guidelines for the study of TCP phases

XL CALPHAD, Computer Coupling of Phase Diagrams and Thermochemistry, Rio de Janeiro, Brazil

Alloying with light elements

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

DFT study of the iron-boron system: phases stability of binaries and boron-defect interaction in ferrite

CCS2011 Seminar Series Talk, Institute for Pure and Applied Mathematics, Los Angeles, USA

Atomistic modelling of interfaces between cubic phases and topologically close-packed phases in refractory metals

DPG Spring Meeting 2011, Dresden, Germany

Bond-order potentials for the bcc transition metals niobium and tungsten

DPG Spring Meeting 2011, Dresden, Germany

Phase diagrams from ab-initio calculations: Re-W and Fe-B

DPG Spring Meeting 2011, Dresden, Germany

Stability and synthesis of newly predicted Fe-B phases

ICAMS Advanced Discussion, Bochum, Germany

Light elements and deformation mechanisms

ICAMS Advanced Discussions, Bochum, Germany

Atomistic modelling of complex phases in refractory alloys

TMS Annual Meeting 2011, San Diego, California, USA

Modification of mechanical properties of alpha-iron by hydrogen

Materials Research Society (MRS) Fall Meeting 2010, Boston, USA

Comparison of high-throughput ab-initio calculations with a new structure map for topologically close-packed phases

Materials Discovery by Scale-Bridging High-Throughput Experimentation and Modelling Workshop,Ruhr-Universität Bochum, Bochum, Germany

Modelling topologically close-packed phases in Ni-based superalloys

Superalloys Colloquium 2010, Ruhr-Universität Bochum, Germany

Bond-order potentials for bcc transition metals

468. Wilhelm und Else Heraeus-Seminar "Ab initio Description of Iron and Steel: Mechanical properties", Ringberg Castle, Tegernsee, Germany

Analytic bond-order potentials for modelling topologically close-packed phases in transition metals

Fifth International Conference on Multiscale Materials Modeling (MMM2010), Freiburg, Germany

DFT and CALPHAD: predictive phase diagrams

ICAMS Scientific Retreat, Attendorn, Germany

DFT and bond-order potentials for metals and alloys

ICAMS Scientific Retreat, Attendorn, Germany

Bond-order potentials for bcc transition metals

ICAMS Scientific Retreat, Attendorn, Germany

Modelling the structural stability of topologically close-packed phases

Ψ_k (Psi-k) Conference 2010, Berlin, Germany

CALPHAD phase diagrams from DFT calculations

Ψ_k (Psi-k) Conference 2010, Berlin, Germany

Ab-initio study of hydrogen interaction with transition metal impurities in alpha-iron

Ψ_k (Psi-k) 2010, Berlin, Germany

Modelling topologically close-packed phases in Ni-based superalloys

International Conference on Solid-Solid Phase Transformations, PTM 2010, Avignon, France

Modification of mechanical properties of alpha-iron by hydrogen

22^nd Canadian Materials Science Conference, 2010, Waterloo, Canada

A combined thermodynamic and first-principles approach to predict TCP phase formation, using the Re-W and Re-Ta systems as examples

International Conference on Superalloys and their Applications, Freiburg, Germany

Entropy stabilisation of topologically close-packed phases in binary transition metal alloys

DPG Spring Meeting 2010, Regensburg, Germany

New structure maps for topologically close-packed phases in Ni-based superalloys

DPG Spring Meeting 2010, Regensburg, Germany

Ab-initio study of structural stability of Fe-B phases

DPG Spring Meeting 2010, Regensburg, Germany

Extending ab-initio calculations to finite temperatures

ICAMS Advanced Discussion on Current Developments, Bochum, Germany

Structural stability of iron-boron phases

ICAMS Advanced Discussion on Current Developments, Bochum, Germany

Entropic stabilisation of topologically close-packed phases in binary transition metals

Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria

DFT-CALPHAD predictions of TCP phase diagram behaviour

Alloys by Design Workshop, University of Cambridge, Cambridge, UK

DFT results for the structural stability of TCP phases in binary alloys

Alloys by Design - Technical meeting, Department of Materials, University of Oxford, Oxford, UK

Structural stability of topologically close-packed phases in transition metals

DPG Spring Meeting 2009, Dresden, Germany

Modelling the stability of complex intermetallic phases

Modellierung/Simulation/Berechnung, ICAMS Advanced Discussion, Bochum, Germany

Synergies using ab-initio, CALPHAD and kinetic models for materials development

Computational thermodynamics applied to high-performance alloys, ICAMS Advanced Discussion, Bochum, Germany

Analytic Bond-Order Potentials - Fundamentals and Application to Topologically Close-Packed Phases -

ICAMS, Raum 1102

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Professional Experience

Since 2008
Research Group Leader at ICAMS, Ruhr University Bochum, Germany

2006-2008
Postdoctoral Research Associate at the Department of Materials, University of Oxford, U.K.

Education

Ph.D. in Physics at Fritz-Haber-Institute of the Max-Planck-Society and Technical University of Berlin, Germany
Study of Physics at Technical University Munich, Germany

BOPfox
Analytical bond-order potential and tight binding program
http://bopfox.de/
BOPcat
Bond-order potential construction and testing
https://github.com/ICAMS/BOPcat
strucscan
Python-based framework for high-throughput material simulation
https://github.com/ICAMS/strucscan
PACE
Performant implementation of Atomic Cluster Expansion in LAMMPS
https://docs.lammps.org/pair_pace.html
Crystal structure data set
Crystal-structures of binary and ternary sp-d valent compounds
https://doi.org/10.5281/zenodo.6762236

News

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Masters Course MSS

Studiengang Materialwissenschaft

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