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Home » Institute » Departments & Research Groups » Scale-Bridging Thermodynamic and Kinetic Simulation

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Department

Scale-Bridging Thermodynamic and Kinetic Simulation

The department focuses on the processing of materials: The evaluation of materials microstructures from solidification through thermomechanical processing and, in a generalized sense, during service until failure. Materials microstructures determine their properties, and they are by far not static.


Ingo SteinbachRUB, Marquard
Prof. Dr. Ingo Steinbach

Professor

Room: 02-509
Tel.: +49 234 32 29315
E-Mail: ingo.steinbach@rub.de




Research

In a scale-bridging approach, we incorporate atomistic methods to develop predictive constitutive models at the mesoscopic scale, which are used to predict macroscopic materials’ properties dependent on the actual state of the microstructure. Among the numerical techniques applied within our department are first-principles methods for phase-stabilities, the CALPHAD method (CALculation of PHAse Diagrams) to calculate phase-stability, molecular dynamics to determine interface properties, and the phase-field method to describe phase transformations and microstructure evolution in crystalline materials. Last, but not least, the Lattice-Boltzmann method is applied to solve surface tension-driven flow. In addition, finite element methods are used, e.g., to predict damage processes in biological tissues.

Solidification under additive manufacturing conditions.
Solidification under additive manufacturing conditions: Simulation with full complexity at 10 component CMSX4
ICAMS, RUB

Recently, the lecture “Phase-Field Theory and Application” given in the winter term has been published in a textbook “Lectures on Phase Field” by SpringerNature (the electronic versions Open Access); the compilation was co-authored by Professor Steinbach and research assistant Hesham Salama, who organized the tutorial sessions in the last years.

Members
  • Ali, Dr. Muhammad
  • Cokuysal, B. A. Selin
  • Jiang, M.Sc. Yuxun
  • Kundin, Dr. habil. Julia
  • Namdar, M.Sc. Reza
  • Nerella, M.Sc. Dhanunjaya
  • Salama, M.Sc. Hesham
  • Shchyglo, Dr. Oleg
  • Steinbach, Prof. Dr. Ingo
  • Tegeler, Dr.-Ing. Marvin
  • Uddagiri, Dr. Murali
  • Varnik, apl. Prof. Dr. Fathollah
  • Wawrzik, Hildegard
  • Younan, M.Sc. Micheal
Recent Publications
  • H. Salama, S. Ramprakash, I. Steinbach. Full spectrum of grain boundary energy landscape in phase-field simulation of polygrain structures. Modelling and Simulation in Materials Science and Engineering, 33, 045006, (2025)
  • D. Isidorio, J. Payão Filho, M. Uddagiri et al. Super duplex stainless steel fabricated by arc-based directed energy deposition: Microstructure evolution and phase field solidification simulation. Materials & Design, 254, 114027, (2025)
  • G. Mohan Muralikrishna, N. Esakkiraja, J. Kundin et al. The impact of non-equilibrium vacancies on mobilities and Kirkendall porosity formation in diffusion couples: Experiments and theory for the Cu–Fe–Ni system as a case study. Acta Materialia, 292, 121035, (2025)
  • S. Teng, A. Dimou, B. Udofia et al. Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations. Journal of Applied Physics, 137, 154103, (2025)
  • B. Udofia, T. Jogi, M. Stricker. Dislocation cartography: Representations and unsupervised classification of dislocation networks with unique fingerprints. APL Machine Learning, 3, 016103, (2025)
  • K. Nourani Niaki, M. Uddagiri, D. Isidorio et al. Phase field simulation of Al-Fe-Mn-Si quaternary eutectic solidification. Metals, 15, 135, (2025)

All publications

Theses
  • L. Huo. Microstructure evolution in polycrystals driven by magnetic fields: A multi-phase-field study. Ph.D., 2023
  • M. Ali. High temperature creep in Ni-based superalloys. Ph.D., 2023
  • M. Younan. Effect of composition on high temperature creep of ERBO Ni-based superalloys. Master Thesis, 2023
  • Nanayakkara, Halloluwa. Numerical simulation of laser powder bed fusion additive manufacturing process of multicomponent Ni-based super alloys. Master Thesis, 2023
  • M. Bruns. Simulating and characterizing cryogenic thermal cycling of a model glass former via molecular dynamics simulations. Ph.D., 2023
  • A. Obaied. Developing state of the art materials informatics methods for Calphad modeling of multicomponent materials. Ph.D., 2022
  • R. Schiedung. Capillary driven effects in fluids and solids. Ph.D., 2019
  • V. Chennuri. Simulation and characterization of the influence of Cr and Mn on solidification behaviour of the hypoeutectic region of the ternary Fe-C-B system. Master Thesis, 2018
  • H. Sohaib. The study of the effect of porosity on the grain growth in polycrystalline ceramic fibers. Master Thesis, 2018
  • G. Diyoke. Effect of gravity on dendritic solidification kinetics of binary Al-Mg alloy. Master Thesis, 2018
  • M. Ali. High temperature creep in Ni-based superalloys. Master Thesis, 2018
  • S. Noori. Effect of Si on pearlite transformation in steel. Master Thesis, 2018
  • K. Narasimhan. Multiscale simulation of aluminium casting: cooling rate and grain size. Master Thesis, 2017
  • L. Huo. Phase transformation in antiferromagnetic systems under external magnetic field and mechanical load. Master Thesis, 2017
  • B. Manavi. Analysis of humidity on printed circuit boards by impedance spectroscopy: experiments and modelling. Master Thesis, 2017
  • S. Shishkin. Effect of furnace tilt on dendritic morphology in divectional solidification. Master Thesis, 2017
  • K. Abrahams. Diffusion couples in high entropy alloys. Master Thesis, 2017
  • G. Reyes Rios. Development of a Nb containing cast alloy with improved wear resistance. Master Thesis, 2017
  • Kazemi, Faezeh. Effect of boron additions during dendritic solidification on the microstructure properties and mechanical properties. Master Thesis, 2016
  • S. Mandal. Dynamic correlations and confinement effects in glass forming hard sphere systems. Ph.D., 2014
  • L. Govinda Sharma. Effect of martensite fraction on cooling rate and grain size. Master Thesis, 2014
  • M. Ilyas. Lagrangian dynamics simulation of cubic to tetragonal martensitic phase transformations. Master Thesis, 2014
  • M. Saleh. Damage modelling of dynamic fracture behaviours in steel pipelines. Master Thesis, 2014
  • F. Falsafi. Thermophysical properties of Ti and Ni-Ti alloys: first-principle calculations compared to evaluated emperimental results. Master Thesis, 2014
  • M. Addis. Lattice Boltzmann studies of yield stress fluids. Master Thesis, 2014


Groups

The department’s activities are grouped in three areas focused on different techniques and scales.

Phase-field Simulations of Micro-
structures

Dr. Oleg Shchyglo

Theory and Simulation of Complex Fluids

Prof. Dr. Fathollah Varnik

Diffusion in Metals and Minerals

Dr. Julia Kundin

AMS group photo, September 2018.
STKS group photo, February 2025.
ICAMS, RUB
Contact and Office Hours

Department of Scale-bridging Thermodynamic and Kinetic Simulation
ICAMS
Ruhr-Universität Bochum
Universitätsstr. 150
44801 Bochum
Germany

Building/Room: IC 02-513

E-Mail: stks-office@icams.rub.de

Tel.: +49 234 32 29371

Office hours:
Mon – Fri: 10.00 a.m. – 12.00
and 1.00 p.m. – 3.00 p.m.

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