Open AccessAutomated assessment of a kinetic database for fcc Co–Cr–Fe–Mn–Ni high entropy alloys
Author(s) -
Katrin Abrahams,
Setareh Zomorodpoosh,
Ahmadreza Riyahi khorasgani,
Irina Roslyakova,
Ingo Steinbach,
Julia Kundin
Publication year - 2021
Publication title -
modelling and simulation in materials science and engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.687
H-Index - 82
eISSN - 1361-651X
pISSN - 0965-0393
DOI - 10.1088/1361-651x/abf62b
Subject(s) - calphad , kinetic energy , materials science , high entropy alloys , alloy , thermodynamics , database , computer science , metallurgy , phase diagram , chemistry , physics , organic chemistry , quantum mechanics , phase (matter)
The development of accurate kinetic databases by parametrizing 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 fcc Co–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.