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Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials

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journal contribution
posted on 10.05.2022, 14:53 authored by Ying ZhouYing Zhou, Prashanth Srinivasan, Fritz Körmann, Blazej Grabowski, Roger SmithRoger Smith, Pooja GoddardPooja Goddard, Andrew Ian Duff

Multi-principal-component alloys have attracted great interest as a novel paradigm in alloy design, with often unique properties and a vast compositional space auspicious for materials discovery. High entropy alloys (HEAs) belong to this class and are being investigated for prospective nuclear applications with reported superior mechanical properties including high temperature strength and stability compared to conventional alloys. Computational materials design has the potential to play a key role in screening such alloys, yet for high temperature properties, challenges remain in finding an appropriate balance between accuracy and computational cost. Here we develop an approach based on density-functional theory (DFT) and thermodynamic integration aided by machine learning based interatomic potential models to address this challenge. We systematically evaluate and compare the efficiency of computing the full free energy surface and thermodynamic properties up to the melting point at different stages of the thermodynamic integration scheme. Our new approach provides a ×4 speed-up with respect to comparable free energy approaches at the level of DFT, with errors on high temperature free energy predictions less than 1 meV/atom. Calculations are performed on an equiatomic HEA, TaVCrW - a low-activation composition and therefore of potential interest for next generation fission and fusion reactors.

Funding

Tier 2 Hub in Materials and Molecular Modelling

Engineering and Physical Sciences Research Council

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MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM

Engineering and Physical Sciences Research Council

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Alexander von Humboldt Foundation

Modelling radiation resistant low activation High Entropy Alloys

Engineering and Physical Sciences Research Council

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Modelling radiation resistant low activation High Entropy Alloys

Engineering and Physical Sciences Research Council

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The Materials and Molecular Modelling Hub

Engineering and Physical Sciences Research Council

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Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) (VIDI Grant No. 15707)

European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 865855)

Stuttgart Centre for Simulation Science (SimTech)

DFG-RFBR Grant (Grants No. DFG KO 5080/3-1, DFG GR 3716/6-1)

History

School

  • Science

Department

  • Chemistry
  • Mathematical Sciences

Published in

Physical Review B

Volume

105

Issue

21

Publisher

American Physical Society

Version

AM (Accepted Manuscript)

Rights holder

© American Physical Society

Publisher statement

This paper was accepted for publication in the journal Physical Review B and the definitive published version is available at https://doi.org/10.1103/PhysRevB.105.214302

Acceptance date

02/05/2022

Publication date

2022-06-10

Copyright date

2022

ISSN

2469-9950

eISSN

2469-9969

Language

en

Depositor

Prof Roger Smith. Deposit date: 6 May 2022

Article number

214302