ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Automated assessment of a kinetic database for fcc Co-Cr-Fe-Mn-Ni high entropy alloys

K. Abrahams, S. Zomorodpoosh, A. Riyahi khorasgani, I. Roslyakova, I. Steinbach, J. Kundin.

Modelling and Simulation in Materials Science and Engineering, 29, 055007, (2021)

The development of accurate kinetic databases by arametrizing the composition and temperature dependence of elemental atomic mobilities, is essential for correct multicomponent calculations and simulations. In this work the automated assessment procedure for the establishment of CALPHAD-type kinetic databases is proposed, including the storage of raw data and assessment results, automatic weighting of data, parameter selection and automated reassessments. This allows the establishment of reproducible up-to-date databases. The proposed software, written in python, is applied to the assessment of a kinetic database for the fccCo–Cr–Fe–Mn–Ni high entropy alloy using only tracer diffusion data for a sharp separation of thermodynamic and kinetic data. The established database is valid for the whole composition range of the five-component high entropy alloy.

Keyword(s): atomic mobilities; automated assessments; CALPHAD databases; cross-validation;
Cite as: https://iopscience.iop.org/article/10.1088/1361-651X/abf62b/pdf
DOI: 10.1088/1361-651x/abf62b
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