ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Atomistic simulation of mechanical behaviour

Matous Mrovec

The primary goal of the research group is to uncover the relationship between phenomena occurring on the atomic scale and macroscopic mechanical behaviour. We start with the modelling of intrinsic material properties related to chemical bonding but eventually concentrate on the role of crystal imperfections. The imperfections encompass fundamental crystal defects, such as vacancies, dislocations and grain boundaries in single-component crystalline materials as well as complex microstructural features, such as semicoherent interfaces, precipitates and secondary phases that constitute the microstructure of technologically important multi-phase and multi-component systems.

The materials we are interested in include those with prototypical metallic and covalent chemical bonding and also those with mixed metallic-covalent or covalent-ionic character such as transition metals and their compounds, intermetallics, and complex alloys. The methods and models we employ span the whole atomistic modelling hierarchy from accurate first-principles methods through approximate electronic structure approaches to empirical interatomic potentials. We focus on the development and application of bond­-order potentials for bridging from density functional theory to large atomistic simulations. We integrate the atomistic simulations with mesoscale techniques (DDD, kMC), phenomenological and continuum theories as well as experiments.

From electrons to atoms to mechanical properties: electronic density of states for alpha-Fe from magnetic bond-order potential (top), core structure of a mixed 1/2<111> dislocation in alpha-Fe (middle), and schematic picture of a microcrack attracting H atoms (bottom).

Group Members



  • Tight binding and bond-order potentials
  • Transition metals and their compounds
  • Crystal defects and imperfections
  • Hydrogen embrittlement
  • Perovskite oxides

Recent publications

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. Möller, M. Mrovec, I. Bleskov, J. Neugebauer et al. {110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials Physical Review Materials, 2, 093606, (2018)

S. Starikov, M. Korneva. Description of phase transitions through accumulation of point defects: UN, UO2 and UC Journal of Nuclear Materials, 510, 373-381, (2018)

D. Smirnova, S. Starikov, I. S. Gordeev . Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations Computational Materials Science, 152, 51–59, (2018)

V.I. Razumovskiy, S. V. Divinski, L. Romaner. Solute segregation in Cu: DFT vs. experiment Acta Materialia, 147, 122-132, (2018)


Dr. Matous Mrovec
Ruhr-Universität Bochum
44780 Bochum
Tel: +49 234 32 29313
Fax: +49 234 32 14977

Email: matous.mrovec@icams.rub.de