ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Phase-field Simulations of Microstructures

Oleg Shchyglo

The research group focuses on the development of new methods for phase-field simulations of microstructures in complex materials. At present, the range of applications for phase-field modelling includes solidification, grain growth, eutectic and peritectic reactions, recrystallization, and martensitic transformations. If one wants to make quantitative predictions of the microstructure formation in these processes by using the phase-field method, it is important to start from the reliable free energy functional. This requires access to the free energy contributions related to chemical composition, elasticity parameters and plastic laws for the materials under study. While the composition-temperature dependence of the free energy is widely available in databases, the free energy contribution from elasticity and plasticity data is not easily available. Our goal is not only to provide the reliable simulation platform for the phase-field simulations, but also to provide the free energy contributions which are at present omitted in the thermodynamic databases. In collaboration with the Computational Thermodynamics/CALPHAD group, we develop the free energy model, which incorporates not only the chemical degrees of freedom but also include the stress dependence of the free energy. Such a free energy functional is a key ingredient for the study of the bainite and martensite formations in steel which are among our primary objectives.

The group is actively developing an open source phase field simulation library ?OpenPhase? which is closely related to our scientific projects.

Simulated martensite microstructure of carbon steel: (a) complete martensite microstructure (b) single martensite packet and (c) martensite blocks.

Visit the OpenPhase website

Group Members



  • Phase-field modeling
  • Phase transformations
  • Microscopic elasticity theory
  • ?OpenPhase? library development

Recent publications

C. Wang, M. A. Ali, S. Gao, J. V. Görler et al. Combined phase-field crystal plasticity simulation of P- and N-type rafting in Co-based superalloys Acta Materialia, 175, 21-34, (2019)

K. Reuther, S. Hubig, I. Steinbach, M. Rettenmayr. Solute trapping in non-equilibrium solidification: a comparative model study Materialia, 6, 100256, (2019)

D. Gaertner, K. Abrahams, J. Kottke, V. Esin et al. Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys Acta Materialia, 166, 357-370, (2019)

J. Kundin, A. Ramazani, U. Prahl, C. Haase. Phase-field modeling of microstructure evolution of binary and multicomponent alloys during selective laser melting (SLM) TMS 2019 148th Annual Meeting & Exhibition Supplemental Proceedings, -, -, (2019)

H. F. M. A. Salama. Orientation distribution of grain boundary in a multigrain structure with anisotropic interface energy Master Thesis, ICAMS, Ruhr-Universität Bochum (2018)


Dr. Oleg Shchyglo
Ruhr-Universität Bochum
44780 Bochum
Tel. +49 234 32 26761
Fax +49 234 32 14989

Email: oleg.shchyglo@rub.de