ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Computational Thermodynamics/CALPHAD

Suzana G. FriesThe group uses and creates the so called CALPHAD databases, extracting the best of the experimental data available in combination with theoretical up-to-date knowledge. Using first principles calculation results, as provided by the department for Atomistic Modelling and Simulation, and by cooperating with partners worldwide, we envisage a new standard of thermodynamic databases.

 

 

Group Members

 


Members of the Computational Thermodynamics Group:
Uzair Rehman, Sara Catalina Pineda Heresi, Rahul Cherukuri and Suzana G. Fries.

Competences

  • Thermodynamic modelling
  • Order-disorder solid solutions
  • Open Calphad library development
  • Critical evaluation of experimental data relevant to thermodynamic models

Recent publications

X.W.Liu, G. Laplanche, A. Kostka, S. G. Fries et al. Columnar to equiaxed transition and grain refinement of cast CrCoNi medium-entropy alloy by microalloying with titanium and carbon Journal of Alloys and Compounds, 775, 1068-1076, (2019)

N. J. Dupin, U. R. Kattner, B. Sundman, M. Palumbo et al. Implementation of an effective bond energy formalism in the multicomponent Calphad approach Journal of Research of National Institute of Standards and Technology, 123, 123020, (2018)

T. Li, D. Kent, G. Sha, H. Liu et al. Nucleation driving force for ω-assisted formation of α and associated ω morphology in β-Ti alloys Scripta Materialia, 155, 149–154, (2018)

N. Volz, C. H. Zenk, R. Cherukuri, T. Kalfhaus et al. Thermophysical and mechanical properties of advanced single crystalline Co-base superalloys Metallurgical and Materials Transactions A, 49, 4099–4109, (2018)

R. Cherukuri. Study of thermodynamic and mechanical properties relationship using first-principles CALPHAD amd experimental data for Ni 3%X, X=Re, W, Ru alloys Master Thesis, Ruhr-Universität Bochum (2018)

Contact

Dr. Suzana G. Fries
ICAMS
Ruhr-Universität Bochum
44780 Bochum
Germany

Tel: +49 234 32 29369
Fax: +49 234 32 14989

Email: suzana.g.fries@rub.de

Computational Thermodynamics

S. G. Fries is author of the book Computational themodynamics: the Calphad method.DOI: 10.1017/CBO9780511804137 9780511804137i

Open Calphad

OpenCalphad is an open-source code for performing thermodynamic calculations using the Calphad approach. The OC project was initiated by Suzana G. Fries as part of the Sapiens project at ICAMS.

Project website.