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

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

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 kineti...

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Veröffentlicht in:Modelling and simulation in materials science and engineering 2021-07, Vol.29 (5), p.55007
Hauptverfasser: Abrahams, Katrin, Zomorodpoosh, Setareh, Khorasgani, Ahmadreza Riyahi, Roslyakova, Irina, Steinbach, Ingo, Kundin, Julia
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Sprache:eng
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atomic mobilities
automated assessments
CALPHAD databases
cross-validation
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container_issue 5
container_start_page 55007
container_title Modelling and simulation in materials science and engineering
container_volume 29
creator Abrahams, Katrin
Zomorodpoosh, Setareh
Khorasgani, Ahmadreza Riyahi
Roslyakova, Irina
Steinbach, Ingo
Kundin, Julia
description 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.
doi_str_mv 10.1088/1361-651X/abf62b
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subjects atomic mobilities
automated assessments
CALPHAD databases
cross-validation
title Automated assessment of a kinetic database for fcc Co–Cr–Fe–Mn–Ni high entropy alloys
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