# Atomistic Modelling and Simulation (AMS)

## See also for this department: Members Publications

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

- Atomistic modelling of novel materials for energy storage applications and clean energy solutions • - Density functional theory (DFT) • - Electronic structure calculations •

J. Albina, A. Marusczyk, T. Hammerschmidt, T. Eckl et al. *Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations*, Journal of Materials Chemistry A, **6**, 5687-5694, (2018)

A. Marusczyk, J. Albina, T. Hammerschmidt, R. Drautz et al. *Oxygen activity and peroxide formation as charge compensation mechanisms in Li _{2}MnO_{3}*, Journal of Materials Chemistry A,

**5**, 15183-15190, (2017)

J. Wang, J. Albina, T. Iwasaki, H. Moriya et al. *Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study*, Journal of Materials Research, **28**, 1559-1566, (2013)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Phonon and electron transport in nanoscale density functional theory, • Multiscale modelling, • Thermoelectrics

R. Chmielowski, D. Pere, C. Bera, I. Opahle et al. *Theoretical and experimental investigations of the thermoelectric properties of Bi _{2}S_{3}*, Journal of Applied Physics,

**117**, 125103, (2015)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Quantum transport, • Density functional theory, • Muliscale modelling, • Thermoelectric materials

S. Bhattacharya, G. Madsen. *A novel p-type half-Heusler from high-throughput transport and defect calculations*, Journal of Materials Chemistry C, **4**, 11261-11268, (2016)

S. Bhattacharya, R. Chmielowski, G. Dennler, G. Madsen. *Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations*, Journal of Materials Chemistry A, **4**, 11086-11093, (2016)

R. Chmielowski, S. Bhattacharya, W. Xie, D. Péré et al. *High thermoelectric performance of tellurium doped paracostibite*, Journal of Materials Chemistry C, **15**, 3094-3100, (2016)

M. Wambach, R. Stern, S. Bhattacharya, Pawel Ziolkowski et al. *Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments*, Advanced Electronic Materials, **2**, 1500208, (2016)

S. Bhattacharya, G. Madsen. *High-throughput exploration of alloying as design strategy for thermoelectrics*, Physical Review B, **92**, 085205, (2015)

S. Bhattacharya, N. S. H. Gunda, R. Stern, S. Jacobs et al. *Achieving optimum carrier concentrations in p-doped SnS thermoelectrics*, Physical Chemistry Chemical Physics, **17**, 9161-9166, (2015)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Atomistic modelling of boron in iron and steel • Analysis and prediction of material properties on the atomistic scale

T. Hammerschmidt, A. Bialon, R. Drautz. *Structure map including off-stoichiometric and ternary sp-d-valent compounds*, Modelling and Simulation in Materials Science and Engineering, **25**, 074002, (2017)

A. Bialon, T. Hammerschmidt, R. Drautz. *Three-parameter crystal-structure prediction for sp-d‐valent compounds*, Chemistry of Materials, **28**, 2550-2556, (2016)

T. Hammerschmidt, A. Bialon, D. G. Pettifor, R. Drautz. *Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map*, New Journal of Physics, **15**, 115016, (2013)

A. Bialon. *The iron-boron system : ordered structures and point defects*, PhD Thesis, Ruhr-Universität Bochum (2013)

A. Bialon, T. Hammerschmidt, R. Drautz. *Ab initio study of boron in α-iron: migration barriers and interaction with point defects*, Physical Review B, **87**, 104109, (2013)

A. Bialon, T. Hammerschmidt, R. Drautz, S. Shah et al. *Possible routes for synthesis of new boron-rich Fe-B and Fe _{1-x}Cr_{x}B_{4} compounds*, Applied Physics Letters,

**98**, 081901-(1-3), (2011)

A. N. Kolmogorov, S. Shah, E. R. Margine, A. Bialon et al. *New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search*, Physical Review Letters, **105**, 217003, (2010)

*Doctoral Candidate*AMS, ICAMS Bochum

Atomistic modelling of phase transitions in high-temperature shape memory alloys

A. Ferrari, P. Kadletz, T. Chakraborty, K.-Y. Liao et al. *Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys*, Shape Memory and Superelasticity, **5**, 3, (2019)

T. Chakraborty. *Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys*, PhD Thesis, Ruhr-Universität Bochum (2017)

T. Chakraborty, J. Rogal, R. Drautz. *Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys*, Physical Review B, **94**, 224104, (2016)

T. Chakraborty, A. Hens, S. Kulashrestha, N. C. Murmu et al. *Calculation of diffusion coefficient of long chain molecules using molecular dynamics*, Physica E, **69**, 371-377, (2015)

T. Chakraborty, J. Rogal, R. Drautz. *Martensitic transformation between competing phases in Ti-Ta alloys: A solid-state nudged elastic band study*, Journal of Physics: Condensed Matter, **27**, 115401, (2015)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Multiscale modelling of iron and steel • Bond-order potentials • Density-functional calculations

O. Shchyglo, T. Hammerschmidt, M. Čák, R. Drautz et al. *Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel*, Materials, **9**, 669, (2016)

V. Paidar, M. Čák. *Three types of dislocation core structure in B2 alloys*, Intermetallics, **73**, 21-25, (2016)

R. Drautz, T. Hammerschmidt, M. Čák, D. G. Pettifor. *Bond-order potentials: Derivation and parameterization for refractory elements*, Modelling and Simulation in Materials Science and Engineering, **23**, 074004, (2015)

M. Čák, T. Hammerschmidt, J. Rogal, V. Vitek et al. *Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W*, Journal of Physics: Condensed Matter, **26**, 195501, (2014)

M. Čák, T. Hammerschmidt, R. Drautz. *Comparison of analytic and numerical bond-order potentials for W and Mo*, Journal of Physics: Condensed Matter, **25**, 265002, (2013)

Y. S. Lin, M. Čák, V. Paidar, V. Vitek. *Why is the slip direction different in different B2 alloys?*, Acta Materialia, **60**, 881-888, (2012)

T. Hammerschmidt, B. Seiser, M. Čák, R. Drautz et al. *Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure*, Superalloys 2012, TMS (The Minerals, Metals and Materials Society), 135-142, (2012)

V. Paidar, Y.-S. Lin, M. Čák, V. Vitek. *Why is the slip direction in CuZn and FeAl different than in CoTi?*, Intermetallics, **18**, 1285-1287, (2010)

V. Paidar, M. Čák, M. Šob, V. Vitek. *Theoretical analysis of dislocation splittings in MoSi _{2}*, Journal of Physics: Conference Series,

**240**, 012007, (2010)

*Master Student*AMS, ICAMS Bochum

Structural stability, tight-binding

J. Jenke, A. P. A. Subramanyam, M. Densow, T. Hammerschmidt et al. *Electronic structure based descriptor for characterizing local atomic environments*, Physical Review B, **98**, 144102, (2018)

M. Densow. *Accessing descriptions for transferability using high-throughput calculations*, Master Thesis, Ruhr-Universität Bochum (2017)

*Doctoral Candidate*AMS, ICAMS Bochum

Molecular and Lattice Dynamics • Thermoelectrics • Quantum Mechanics in Materials Science

R. Stern, B. Dongre, G. Madsen. *Extrinsic doping of the half-Heusler compounds*, Nanotechnology, **27**, 334002, (2016)

B. Dongre. *The effect of a vacancy on the thermal conductivity of Stillinger-Weber silicon*, Master Thesis, Ruhr-Universität Bochum (2015)

*Doctoral Candidate*AMS, ICAMS Bochum

Knowledge-based design and screening of thermoelectric half-Heusler alloys Du, Dr. Yaojun

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Diffusion of light elements in iron and steel • First-principles calculations

Y. Du, J. Rogal, R. Drautz. *Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study*, Physical Review B, **86**, 174110, (2012)

Y. Du, L. Ismer, J. Rogal, T. Hickel et al. *First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe*, Physical Review B, **84**, 144121, (2011)

Y. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker et al. *Energy landscape of silicon tetra-interstitials using an optimized classical potential*, Physica Status Solidi B, **248**, 2050–2055, (2011)

N. A. W. Holzwarth, N. D. Lepley, Y. Du. *Computer modeling of lithium phosphate and thiophosphate electrolyte materials*, Journal of Power Sources, **196**, 6870-6876, (2011)

Y. Du, N. A. W. Holzwarth. *First-principles study of LiPON and related solid electrolytes*, Physical Review B, **81**, 184106, (2010)

*Doctoral Candidate*AMS, ICAMS Bochum

DFT, shape-memory alloys

A. Ferrari. *Atomistic understanding and design of Ti-Ta-based shape memory alloys*, PhD Thesis, Ruhr-Universität Bochum (2019)

A. Ferrari, M. F. Schröder, Y. Lysogorskiy, J. Rogal et al. *Phase transitions in titanium with an analytic bond-order potential*, Modelling and Simulation in Materials Science and Engineering, **27**, 085008, (2019)

A. Ferrari, A. Paulsen, D. Langenkämper, D. Piorunek et al. *Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations*, Physical Review Materials, **3**, 103605, (2019)

A. Ferrari, P. Kadletz, T. Chakraborty, K.-Y. Liao et al. *Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys*, Shape Memory and Superelasticity, **5**, 3, (2019)

A. Ferrari, D. G. Sangiovanni, J. Rogal, R. Drautz. *First-principles characterization of reversible martensitic transformations*, Physical Review B, **99**, 094107, (2019)

A. Ferrari, A. Paulsen, J. Frenzel, J. Rogal et al. *Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys*, Physical Review Materials, **2**, 073609, (2018)

*Doctoral Candidate*AMS, ICAMS Bochum

Nickel base superalloys • Kinetic Monte Carlo • Diffusion

S. Gao, Z. Yang, M. Grabowski, J. Rogal et al. *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*, Metals, **9**, 637, (2019)

M. Grabowski, J. Rogal, R. Drautz. *Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X = Re, W, Ta) alloys*, Physical Review Materials, **2**, 123403, (2018)

*Doctoral Candidate*AMS, ICAMS Bochum

Modelling and characterization of intercalculation in Li-ion cells • Magnetic and optical properties of nanowires: ab initio approach • Density functional theory

H. R. Hajiyani. *Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials*, PhD Thesis, Ruhr-Universität Bochum (2016)

H. R. Hajiyani, U. Preiss, R. Drautz, T. Hammerschmidt. *High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes*, Modelling and Simulation in Materials Science and Engineering, **21**, 074004, (2013)

H. R. Hajiyani, U. Preiss, R. Drautz, T. Hammerschmidt. *High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes*, Modelling and Simulation in Materials Science and Engineering, **21**, 074004, (2013)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Adaptive kinetic Monte Carlo simulations of phase transformations in transition metals

J. Duncan, A. N. Harjunmaa, R. Terrell, R. Drautz et al. *Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations*, Physical Review Letters, **116**, 035701, (2016)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Density functional theory; FLAPW, TB codes • metals • Shape memory alloys: NiTi-based alloys • Light elements in metals • Non-collinear magnetism

N. Hatcher, G. Madsen, R. Drautz. *Parameterized electronic description of carbon cohesion in iron grain boundaries*, Journal of Physics: Condensed Matter, **26**, 145502, (2014)

R. Darvishi Kamachali, E. Borukhovich, N. Hatcher, I. Steinbach. *DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni _{4}Ti_{3} precipitation*, Modelling and Simulation in Materials Science and Engineering,

**22**, 034003, (2014)

N. Hatcher, G. Madsen, R. Drautz. *DFT-based tight-binding modeling of iron-carbon*, Physical Review B, **86**, 155115, (2012)

Y. Gao, N. Zhou, F. Yang, Y. Cui et al. *P-phase precipitation and its effect on martensitic transformation in (Ni,Pt)Ti shape memory alloys*, Acta Materialia, **60**, 1514-1527, (2012)

*Doctoral Candidate*AMS, ICAMS Bochum

Downfolding of density functional theory to tight-binding • Development of tight-binding parameterizations across the periodic table • Automated parameterization of bond order potentials • Low dimensional maps of crystal structures •

S. Katnagallu, L.T. Stephenson, I. Mouton, C. Freysoldt et al. *Imaging individual solute atoms at crystalline imperfections in metals*, New Journal of Physics, **21**, 123020, (2019)

J. Jenke. *Automated parametrization and validation of simplified models of the interatomic interaction*, PhD Thesis, Ruhr-Universität Bochum (2019)

T. Hammerschmidt, B. Seiser, M. Ford, A. N. C. Ladines et al. *BOPfox program for tight-binding and analytic bond-order potential calculations*, Computer Physics Communications, **235**, 221-233, (2019)

J. Jenke, A. P. A. Subramanyam, M. Densow, T. Hammerschmidt et al. *Electronic structure based descriptor for characterizing local atomic environments*, Physical Review B, **98**, 144102, (2018)

*Doctoral Candidate*AMS, ICAMS Bochum

Extended defects in thermal conductivity of thermoelectric alloys

A. Katre, J. Carrete, T. Wang, G. Madsen et al. *Phonon transport unveils the prevalent point defects in GaN*, Physical Review Materials, **2**, 050602, (2018)

A. Katre. *Modelling thermal transport in nanostructured materials*, PhD Thesis, Ruhr-Universität Bochum (2015)

A. Katre, A. Togo, I. Tanaka, G. Madsen. *First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides*, Journal of Applied Physics, **117**, 045102, (2015)

A. Katre, R. Drautz, G. Madsen. *Modelling the lattice dynamics in Si _{x}Ge_{1-x} alloys*, Journal of Physics: Condensed Matter,

**25**, 365403, (2013)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Investigation of topologically closed packed (TCP) phases, especially in Co- and Ni-based superalloys, with density functional theory (DFT), analytic bond-order potentials (BOP), and empirical structure maps

P. Wang, J. Koßmann, U. R. Kattner, M. Palumbo et al. *Thermodynamic assessment of the Co-Ta system*, Calphad, **64**, 205-212, (2019)

D. Naujoks, Y. M. Eggeler, P. Hallensleben, J. Frenzel et al. *Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation*, Acta Materialia, **138**, 100-110, (2017)

B. Konkena, J. Masa, A. J. Botz, I. Sinev et al. *Metallic NiPS _{3}@NiOOH core-shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction*, ACS Catalysis,

**7**, 229–237, (2017)

T. Hammerschmidt, J. Koßmann, C. Zenk, S. Neumeier et al. *The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys*, Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys, TMS (The Minerals, Metals and Materials Society), 89-96, (2016)

I. Lopez-Galilea, J. Koßmann, A. Kostka, R. Drautz et al. *The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1*, Journal of Materials Science, **51**, 2653-2664, (2016)

T. Hammerschmidt, A. N. C. Ladines, J. Koßmann, R. Drautz. *Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases*, Crystals, **6**, 18, (2016)

J. Koßmann, T. Hammerschmidt, S. Maisel, S. Müller et al. *Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L1 _{2}-Co_{3}Al*, Intermetallics,

**64**, 44-50, (2015)

J. Koßmann, C. H. Zenk, I. Lopez-Galilea, S. Neumeier et al. *Microsegregation and precipitates of an as-cast Co-based superalloy - microstructural characterization and phase stability modelling*, Journal of Materials Science, **50**, 6329-6338, (2015)

T. Hammerschmidt, I.A. Abrikosov, D. Alfe, S. G. Fries et al. *Including the effects of pressure and stress in thermodynamic functions*, Physica Status Solidi B, **251**, 81-96, (2014)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Investigation of formation kinetics of topologically close-packed phases in superalloys using density-functional theory and bond-order potentials.

A. N. C. Ladines, T. Hammerschmidt, R. Drautz. *BOPcat software package for the construction and testing of tight-binding models and bond-order potentials*, Computational Materials Science, **173**, 109455, (2020)

S. Katnagallu, L.T. Stephenson, I. Mouton, C. Freysoldt et al. *Imaging individual solute atoms at crystalline imperfections in metals*, New Journal of Physics, **21**, 123020, (2019)

T. Hammerschmidt, B. Seiser, M. Ford, A. N. C. Ladines et al. *BOPfox program for tight-binding and analytic bond-order potential calculations*, Computer Physics Communications, **235**, 221-233, (2019)

A. N. C. Ladines, R. Drautz, T. Hammerschmidt. *Ab-initio study of C and N point defects in the C14-Fe2Nb phase*, Journal of Alloys and Compounds, **693**, 1315-1322, (2017)

T. Hammerschmidt, A. N. C. Ladines, J. Koßmann, R. Drautz. *Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases*, Crystals, **6**, 18, (2016)

A. N. C. Ladines. *Influence of light elements on precipitates of complex phases in steel*, PhD Thesis, Ruhr-Universität Bochum (2015)

A. N. C. Ladines, T. Hammerschmidt, R. Drautz. *Structural stability of Fe-based topologically close-packed phases*, Intermetallics, **59**, 59-67, (2015)

*Research Group Leader*AMS, ICAMS Bochum

Magnetocaloric and thermoelectric energy conversion materials • Martensitic Steels • Interface dominated materials properties • Electronic and heat transport • Density functional theory • Tight binding

A. Katre, J. Carrete, T. Wang, G. Madsen et al. *Phonon transport unveils the prevalent point defects in GaN*, Physical Review Materials, **2**, 050602, (2018)

R. Stern, T. Wang, J. Carrete, N. Mingo et al. *Influence of point defects on the thermal conductivity in FeSi*, Physical Review B, **97**, 195201, (2018)

J. Wang, G. Madsen, R. Drautz. *Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study*, Modelling and simulation in materials science and engineering, **26**, 025008, (2018)

B. Dongre, T. Wang, G. Madsen. *Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity*, Modelling and Simulation in Materials Science and Engineering, **25**, 8, (2017)

T. Wang, J. Carrete, A. Roekeghem, N. Mingo et al. *Ab initio phonon scattering by dislocations*, Physical Review B, American Physical Society, **95**, 7, (2017)

J. Carrete, B. Vermeersch, A. Katre, A. Roekeghem et al. *almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials*, Computer Physics Communications, **220**, 351-362, (2017)

S. Bhattacharya, G. Madsen. *A novel p-type half-Heusler from high-throughput transport and defect calculations*, Journal of Materials Chemistry C, **4**, 11261-11268, (2016)

R. Stern, G. Madsen. *Ab initio investigation of the anomalous phonon softening in FeSi*, Physical Review B, American Physical Society, **94**, 144304, (2016)

J. Wang, R. Janisch, G. Madsen, R. Drautz. *First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries*, Acta Materialia, **115**, 259-268, (2016)

S. Bhattacharya, R. Chmielowski, G. Dennler, G. Madsen. *Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations*, Journal of Materials Chemistry A, **4**, 11086-11093, (2016)

R. Stern, B. Dongre, G. Madsen. *Extrinsic doping of the half-Heusler compounds*, Nanotechnology, **27**, 334002, (2016)

R. Chmielowski, S. Bhattacharya, W. Xie, D. Péré et al. *High thermoelectric performance of tellurium doped paracostibite*, Journal of Materials Chemistry C, **15**, 3094-3100, (2016)

M. Wambach, R. Stern, S. Bhattacharya, Pawel Ziolkowski et al. *Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments*, Advanced Electronic Materials, **2**, 1500208, (2016)

S. Bhattacharya, G. Madsen. *High-throughput exploration of alloying as design strategy for thermoelectrics*, Physical Review B, **92**, 085205, (2015)

R. Chmielowski, D. Pere, C. Bera, I. Opahle et al. *Theoretical and experimental investigations of the thermoelectric properties of Bi _{2}S_{3}*, Journal of Applied Physics,

**117**, 125103, (2015)

S. Bhattacharya, N. S. H. Gunda, R. Stern, S. Jacobs et al. *Achieving optimum carrier concentrations in p-doped SnS thermoelectrics*, Physical Chemistry Chemical Physics, **17**, 9161-9166, (2015)

A. Katre, A. Togo, I. Tanaka, G. Madsen. *First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides*, Journal of Applied Physics, **117**, 045102, (2015)

C. Bera, S. Jacob, I. Opahle, N. S. H. Gunda et al. *Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material*, Physical Chemistry Chemical Physics, **16**, 19894-19899, (2014)

G. Dennler, R. Chmielowski, S. Jacob, F. Capet et al. *Are binary copper sulfides/selenides really new and promising thermoelectric materials?*, Advanced Energy Materials, **4**, 1301581, (2014)

N. Hatcher, G. Madsen, R. Drautz. *Parameterized electronic description of carbon cohesion in iron grain boundaries*, Journal of Physics: Condensed Matter, **26**, 145502, (2014)

T. Wang, G. Madsen, A. Hartmaier. *Atomistic study of the influence of lattice defects on the thermal conductivity of silicon*, Modelling and Simulation in Materials Science and Engineering, **22**, 035011, (2014)

L. Bjerg, B. B. Iversen, G. Madsen. *Modeling the thermal conductivity of the zinc antimonides ZnSb and Zn _{4}Sb_{3}*, Physical Review B,

**89**, 024304, (2014)

M. S. Schmøkel, L. Bjerg, F. K. Larsen, J. Overgaard et al. *Comparative study of X-ray charge density data on CoSb _{3}*, Acta. Cryst. Sect. A,

**69**, 570, (2013)

I. Opahle, A. Parma, E. J. McEniry, R. Drautz et al. *High-throughput study of the structural stability and thermoelectric properties of transition metal silicides*, New Journal of Physics, **15**, 105010, (2013)

A. Katre, R. Drautz, G. Madsen. *Modelling the lattice dynamics in Si _{x}Ge_{1-x} alloys*, Journal of Physics: Condensed Matter,

**25**, 365403, (2013)

E. J. McEniry, R. Drautz, G. Madsen. *Environmental tight-binding modelling of nickel and cobalt clusters*, Journal of Physics: Condensed Matter, **25**, 115502, (2013)

M. S. Schmokel, L. Bjerg, J. Overgaard, F. K. Larsen et al. *Pushing X-ray electron densities to the limit: thermoelectric CoSb _{3}*, Angewandte Chemie - International Edition,

**52**, 1503-1506, (2013)

I. Opahle, G. Madsen, R. Drautz. *High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides*, Physical Chemistry Chemical Physics, **14**, 16197–16202, (2012)

T. P. Klaver, G. Madsen, R. Drautz. *A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes*, Intermetallics, **31**, 137-144, (2012)

N. Hatcher, G. Madsen, R. Drautz. *DFT-based tight-binding modeling of iron-carbon*, Physical Review B, **86**, 155115, (2012)

L. Bjerg, G. Madsen, B. Iversen. *Ab initio calculations of intrinsic point defects in ZnSb*, Chemistry of Materials, **24**, 2111−2116, (2012)

L. Bjerg, G. Madsen, B. Iversen. *Enhanced thermoelectric properties in zinc antimonides*, Chemistry of Materials, **23**, 3907-3914, (2011)

L. Ferrighi, G. Madsen, B. Hammer. *Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces*, Journal of Chemical Physics, **135**, 084704, (2011)

E. J. McEniry, G. Madsen, J. Drain, R. Drautz. *Tight-binding simulation of transition-metal alloys*, Journal of Physics: Condensed Matter, **23**, 276004, (2011)

T. Hammerschmidt, G. Madsen, J. Rogal, R. Drautz. *From electrons to materials*, Physica Status Solidi B - Basic Solid State Physics, **248**, 2213, (2011)

G. Madsen, E. J. McEniry, R. Drautz. *Optimized orthogonal tight-binding basis: Application to iron*, Physical Review B, **83**, 184119, (2011)

S. Johnsen, M. Christensen, B. Thomsen, G. Madsen et al. *Barium dynamics in noble-metal clathrates*, Phys. Rev. B, **82**, 184303, (2010)

J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann, G. Madsen et al. *DFT+U study of defects in bulk rutile TiO _{2}*, Journal of Chemical Physics,

**133**, 144708, (2010)

J. Enkovaara, C. Rostgaard, J. Mortensen, J. Chen et al. *Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method*, Journal of Physics: Condensed Matter, **22**, 253202, (2010)

L. Ferrighi, G. Madsen, B. Hammer. *Alkane dimers interaction: a semi-local MGGA functional study*, Chemical Physics Letters, **492**, 183-186, (2010)

J. Enkovaara, C. Rostgaard, J. Mortensen, J. Chen et al. *Electronic structure calculations with GPAW: A real-space implementation of the projector-augmented wave method*, Psi-k Newsletter, **98**, 29-76, (2010)

G. Madsen, L. Ferrighi, B. Hammer. *Treatment of layered structures using a semilocal meta-GGA density functional*, Journal of Physical Chemistry Letters, **1**, 515-519, (2010)

L. Ferrighi, B. Hammer, G. Madsen. *2D-3D transition for cationic and anionic gold clusters: A kinetic energy density functional study*, Journal of the American Chemical Society, **131**, 10605-10609, (2009)

*Doctoral Candidate*AMS, ICAMS Bochum

Density Functional Theory • Ab-initio modelling of battery materials

J. Albina, A. Marusczyk, T. Hammerschmidt, T. Eckl et al. *Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations*, Journal of Materials Chemistry A, **6**, 5687-5694, (2018)

A. Marusczyk. *Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries*, PhD Thesis, Ruhr-Universität Bochum (2017)

A. Marusczyk, J. Albina, T. Hammerschmidt, R. Drautz et al. *Oxygen activity and peroxide formation as charge compensation mechanisms in Li _{2}MnO_{3}*, Journal of Materials Chemistry A,

**5**, 15183-15190, (2017)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Tight-binding methods for metals and organic materials • Electron and phonon correlation in low-dimensioned systems • Non-adiabatic molecular dynamics simulations • HPC and data analysis

C. Hüter, P. Shanthraj, E. J. McEniry, R. Spatschek et al. *Multiscale modelling of hydrogen transport and segregation in polycrystalline steels*, Metals, MDPI, Basel, Switzerland, **8**, 430, (2018)

E. J. McEniry, T. Hickel, J. Neugebauer. *Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures*, Acta Materialia, Elsevier, **150**, 53-58, (2018)

E. J. McEniry, T. Hickel, J. Neugebauer. *Hydrogen behaviour at twist {110} grain boundaries in α-Fe*, Philosophical Transactions of The Royal Society A, **375**, 20160402, (2017)

I. Opahle, A. Parma, E. J. McEniry, R. Drautz et al. *High-throughput study of the structural stability and thermoelectric properties of transition metal silicides*, New Journal of Physics, **15**, 105010, (2013)

E. J. McEniry, R. Drautz, G. Madsen. *Environmental tight-binding modelling of nickel and cobalt clusters*, Journal of Physics: Condensed Matter, **25**, 115502, (2013)

E. J. McEniry, G. Madsen, J. Drain, R. Drautz. *Tight-binding simulation of transition-metal alloys*, Journal of Physics: Condensed Matter, **23**, 276004, (2011)

G. Madsen, E. J. McEniry, R. Drautz. *Optimized orthogonal tight-binding basis: Application to iron*, Physical Review B, **83**, 184119, (2011)

E. J. McEniry, Y. Wang, D. Dundas, T. N. Todorov et al. *Modelling non-adiabatic processes using correlated electron-ion dynamics*, The European Physical Journal B, **77**, 305-329, (2010)

T. N. Todorov, D. Dundas, E. J. McEniry. *Nonconservative generalized current-induced forces*, Physical Review B, **81**, 075416, (2010)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Density functional theory • magnetism • relativistic effects • thermoelectric materials

J. Frenzel, A. Wieczorek, I. Opahle, B. Maaß et al. *On the effect of alloy composition on martensite start temperatures and latent heats in Ni–Ti-based shape memory alloys*, Acta Materialia, **90**, 213-231, (2015)

R. Chmielowski, D. Pere, C. Bera, I. Opahle et al. *Theoretical and experimental investigations of the thermoelectric properties of Bi _{2}S_{3}*, Journal of Applied Physics,

**117**, 125103, (2015)

U. Tutsch, B. Wolf, S. Wessel, L. Postulka et al. *Evidence of a field-induced Berezinskii-Kosterlitz-Thouless scenario in a two-dimensional spin-dimer system*, Nature Communications, **5**, 5169, (2014)

C. Bera, S. Jacob, I. Opahle, N. S. H. Gunda et al. *Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material*, Physical Chemistry Chemical Physics, **16**, 19894-19899, (2014)

G. Dennler, R. Chmielowski, S. Jacob, F. Capet et al. *Are binary copper sulfides/selenides really new and promising thermoelectric materials?*, Advanced Energy Materials, **4**, 1301581, (2014)

I. Opahle, A. Parma, E. J. McEniry, R. Drautz et al. *High-throughput study of the structural stability and thermoelectric properties of transition metal silicides*, New Journal of Physics, **15**, 105010, (2013)

A. Koitzsch, T.K. Kim, U. Treske, M. Knupfer et al. *Band-dependent emergence of heavy quasiparticles in CeCoIn _{5}*, Physical Review B,

**88**, 035124, (2013)

I. Opahle, G. Madsen, R. Drautz. *High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides*, Physical Chemistry Chemical Physics, **14**, 16197–16202, (2012)

*Doctoral Candidate*AMS, ICAMS Bochum

Electronic structure of oxides • Modelling of zinc oxide and iron oxide • Tight binding methods

**15**, 105010, (2013)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Ab initio simulations • Atomistic description of materials properties

D. Psiachos, T. Hammerschmidt, R. Drautz. *Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series*, Computational Materials Science, **65**, 235-238, (2012)

D. Psiachos, T. Hammerschmidt, R. Drautz. *Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials*, Acta Materialia, **59**, 4255-4263, (2011)

*Doctoral Candidate*AMS, ICAMS Bochum

Phase transformation kinetics, • Molecular dynamics simulations, • Convex optimization, • Mathematical programming.

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Density functional theory, molecular dynamics, interatomic potentials

D. Smirnova, S. Starikov, G. Díaz Leines, Y. Liang et al. *Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior*, Physical Review Materials, **4**, 013605, (2020)

D. G. Sangiovanni, J. Klarbring, D. Smirnova, N. V. Skripnyak et al. *Superioniclike diffusion in an elemental crystal: bcc titanium*, Physical Review Letters, **123**, 105501, (2019)

A. Ferrari, D. G. Sangiovanni, J. Rogal, R. Drautz. *First-principles characterization of reversible martensitic transformations*, Physical Review B, **99**, 094107, (2019)

D. Edström, D. G. Sangiovanni, L. Hultman, I. Petrov et al. *Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys*, Acta Materialia, **144**, 376-385, (2018)

D. G. Sangiovanni, A. B. Mei, D. Edström, L. Hultman et al. *Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands*, Physical Review B,

**97**, 035406, (2018)

Q. Zheng, A. B. Mei, M. Tuteja, D. G. Sangiovanni et al. *Phonon and electron contributions to the thermal conductivity of VN _{χ} epitaxial layers*, Physical Review Materials,

**1**, 065002, (2017)

D. Gambino, D. G. Sangiovanni, B. Alling, I. Abrikosov. *Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN*, Physical Review B, **96**, 104306, (2017)

M. Mikula, M. Truchlý, D. G. Sangiovanni, D. Plašienka et al. *Experimental and computational studies on toughness enhancement in Ti-Al-Ta-N quaternaries*, Journal of Vacuum Science & Technology A, **35**, 060602, (2017)

M. Mikula, D. G. Sangiovanni, D. Plašienka, T. Roch et al. *Thermally induced age hardening in tough Ta-Al-N coatings via spinodal decomposition*, Journal of Applied Physics, **121**, 155304, (2017)

D. Edström, D. G. Sangiovanni, L. Hultman, I. Petrov et al. *Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation*, Journal of Applied Physics, **121**, 025302, (2017)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Kinetics of the formation of complex phases in steel • Dynamic simulations

T. Schablitzki, J. Rogal, R. Drautz. *A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy*, Philosophical Transactions of The Royal Society A, **375**, 20160404, (2017)

T. Schablitzki. *Atomistic study of kinetic processes of solid-state phase transformation in FeCr with topological fingerprints*, PhD Thesis, Ruhr-Universität Bochum, ICAMS, AMS, Bochum, Germany (2014)

T. Schablitzki, J. Rogal, R. Drautz. *Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data*, Modelling and Simulation in Materials Science and Engineering, **21**, 075008, (2013)

*Doctoral Candidate*AMS, ICAMS Bochum

Bond-order potentials • Molecular-dynamics simulations

T. Hammerschmidt, B. Seiser, M. Ford, A. N. C. Ladines et al. *BOPfox program for tight-binding and analytic bond-order potential calculations*, Computer Physics Communications, **235**, 221-233, (2019)

S. Schreiber. *Simulation of plastic deformation in α-FeC with analytic bond-order potentials*, PhD Thesis, Ruhr-Universität Bochum (2016)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Strong electronic correlations and non-collinear magnetism • Ni-based superalloys

S. Neumeier, H. U. Rehman, J. Neuner, C. Zenk et al. *Diffusion of solutes in fcc cobalt investigated by diffusion couples and first principles kinetic Monte Carlo*, Acta Materialia, **106**, 304-312, (2016)

P. Wollgramm, H. Buck, K. Neuking, A. B. Parsa et al. *On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys*, Materials Science and Engineering A, **628**, 382-395, (2015)

S. Schuwalow, J. Rogal, R. Drautz. *Vacancy mobility and interaction with transition metal solutes in Ni*, Journal of Physics: Condensed Matter, **26**, 485014, (2014)

J. Rogal, S. V. Divinski, M. Finnis, A. Glensk et al. *Perspectives on point defect thermodynamics*, Physica Status Solidi B, **251**, 97-129, (2014)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Molecular-dynamics simulations • Transition-path sampling, • Amorphous and composite materials

D. Sopu, J. Rogal, R. Drautz. *Thermodynamic and kinetic solid-liquid interface properties from transition path sampling*, The Journal of Chemical Physics, **145**, 244703, (2016)

*Doctoral Candidate*AMS, ICAMS Bochum

Kinetic Monte-Carlo Simulations • Transport and phase transformations in metallic systems Stern, Dr. Robin

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Tight binding • DFT • Energy conversion materials/thermoelectric materials

R. Stern, T. Wang, J. Carrete, N. Mingo et al. *Influence of point defects on the thermal conductivity in FeSi*, Physical Review B, **97**, 195201, (2018)

R. Stern. *Thermal effects on electrical and dynamical properties of solids*, PhD Thesis, Ruhr-Universität Bochum (2017)

R. Stern, G. Madsen. *Ab initio investigation of the anomalous phonon softening in FeSi*, Physical Review B, American Physical Society, **94**, 144304, (2016)

R. Stern, B. Dongre, G. Madsen. *Extrinsic doping of the half-Heusler compounds*, Nanotechnology, **27**, 334002, (2016)

R. Chmielowski, S. Bhattacharya, W. Xie, D. Péré et al. *High thermoelectric performance of tellurium doped paracostibite*, Journal of Materials Chemistry C, **15**, 3094-3100, (2016)

M. Wambach, R. Stern, S. Bhattacharya, Pawel Ziolkowski et al. *Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments*, Advanced Electronic Materials, **2**, 1500208, (2016)

S. Bhattacharya, N. S. H. Gunda, R. Stern, S. Jacobs et al. *Achieving optimum carrier concentrations in p-doped SnS thermoelectrics*, Physical Chemistry Chemical Physics, **17**, 9161-9166, (2015)

R. Stern, F. Effenberger, H. Fichtner, T. Schäfer. *The space-fractional diffusion-advection equation: analytical solutions and critical assessment of numerical solutions*, Fractional Calculus and Applied Analysis, Springer Vienna, **17**, 171-190, (2014)

*Post Doctoral Research Assistant*AMS, ICAMS Bochum

Molecular dynamics • thermal conductivity

A. Katre, J. Carrete, T. Wang, G. Madsen et al. *Phonon transport unveils the prevalent point defects in GaN*, Physical Review Materials, **2**, 050602, (2018)

R. Stern, T. Wang, J. Carrete, N. Mingo et al. *Influence of point defects on the thermal conductivity in FeSi*, Physical Review B, **97**, 195201, (2018)

B. Dongre, T. Wang, G. Madsen. *Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity*, Modelling and Simulation in Materials Science and Engineering, **25**, 8, (2017)

T. Wang, J. Carrete, A. Roekeghem, N. Mingo et al. *Ab initio phonon scattering by dislocations*, Physical Review B, American Physical Society, **95**, 7, (2017)

J. Carrete, B. Vermeersch, A. Katre, A. Roekeghem et al. *almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials*, Computer Physics Communications, **220**, 351-362, (2017)

T. Wang, C. Begau, G. Sutmann, A. Hartmaier. *Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper*, Surface and Coatings Technology, **280**, 72-80, (2015)

T. Wang. *Large-scale molecular dynamics simulation of growth, microstructure and properties of thermal-sprayed coatings*, PhD Thesis, Ruhr-Universität Bochum (2015)

T. Wang, G. Madsen, A. Hartmaier. *Atomistic study of the influence of lattice defects on the thermal conductivity of silicon*, Modelling and Simulation in Materials Science and Engineering, **22**, 035011, (2014)

Y. Zhou, Z. Yang, T. Wang, Q. Liu et al. *Crack propagation behaviours at Cu/SiC interface by molecular dynamics simulation*, Computational Materials Science, **82**, 17-25, (2014)

*Doctoral Candidate*AMS, ICAMS Bochum

accelerate ab-initio thermodynamics using Hamiltonian Monte Carlo and machine-learning, • applications of DFT calculations, • simulations of diffusion beyond transition state theory, • code development for computational material science.

D. Smirnova, S. Starikov, G. Díaz Leines, Y. Liang et al. *Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior*, Physical Review Materials, **4**, 013605, (2020)

N. Wang. *Atomistic modelling and simulations of magnetic transition metals*, PhD Thesis, Ruhr-Univesität Bochum (2019)

N. Wang, T. Hammerschmidt, J. Rogal, R. Drautz. *Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion*, Physical Review B, **99**, 094402, (2019)

*BOPfox program for tight-binding and analytic bond-order potential calculations*, Computer Physics Communications, **235**, 221-233, (2019)

*Doctoral Candidate*AMS, ICAMS Bochum

Light elements in steel

J. Wang, G. Madsen, R. Drautz. *Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study*, Modelling and simulation in materials science and engineering, **26**, 025008, (2018)

J. Wang. *Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron*, PhD Thesis, Ruhr-Universität Bochum (2016)

J. Wang, R. Janisch, G. Madsen, R. Drautz. *First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries*, Acta Materialia, **115**, 259-268, (2016)