ICAMS Members

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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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

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

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

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

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

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

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

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

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

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

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

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

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

Thermodynamic assessment of the Co-Ta system

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

235

Transferability of interatomic potentials for molybdenum and silicon

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

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

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

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

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

204

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

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

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

Parallel bond order potentials for materials science simulations

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Structural stability of Fe-based topologically close-packed phases

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

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)

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

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

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

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

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

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

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

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

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

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

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

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

Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors

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

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

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

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

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

Embedded atom simulations of Titanium systems with grain boundaries

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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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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