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

M. A. Ali, J. V. Görler, I. Steinbach. Role of coherency loss on rafting behavior of Ni-based superalloys Computational Materials Science, 171, 109279, (2020)

M. Slapakova, A. Zendegani, C. Liebscher, T. Hickel et al. Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2 Acta Materialia, 183, 362-376, (2020)

J. Kundin, I. Steinbach. Quantum-phase-field: From de Broglie–Bohm double-solution program to doublon networks Z. Naturforsch., 75, 155-170, (2020)

S. Gao, M. A. Ali, A. Hartmaier. Influence of rafted microstructures on creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study Modelling and Simulation in Materials Science and Engineering, 28, 025001, (2019)

N.S. Moghaddam, S. Saedi, A. Amerinatanzi, A. Hinojos et al. Achieving superelasticity in additively manufactured NiTi in compression without post-process heat treatment Scientific Reports, 9, 1-11, (2019)


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

Email: oleg.shchyglo@rub.de