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Automated hierarchical screening of refractory multicomponent alloys with high intrinsic ductility and surface passivation potency
Journal article   Peer reviewed

Automated hierarchical screening of refractory multicomponent alloys with high intrinsic ductility and surface passivation potency

Aditya Sundar, David Bugallo Ferron, Yong-Jie Hu and Liang Qi
MRS communications
08 Sep 2022
DOI: https://doi.org/10.1557/s43579-022-00241-1

Abstract

Materials Science Materials Science, Multidisciplinary Science & Technology Technology
Applications of body-centered-cubic (BCC) refractory multicomponent alloys require their room-temperature ductility and high-temperature surface passivation. Using physics-informed surrogate models and thermodynamic modeling, we devised a hierarchical workflow for the initial screening of promising refractory alloys in 13-element composition space (Ti-Zr-Hf-V-Nb-Ta-Mo-W-Re-Ru-Al-Cr-Si). Screening criteria included high intrinsic ductility according to Rice model of crack-tip deformation, pure BCC phase at 800 degrees C, and sufficient concentrations of Cr, Al or Si for surface passivation potency. 1184 Candidates were selected from 10(7) quaternary alloys. 10 Representative candidates were verified by first-principles calculations of intrinsic ductility parameters and thermodynamic modeling of oxidation capability at 900 degrees C.

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4 citations in Web of Science
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Domestic collaboration
International collaboration
Web of Science research areas
Materials Science, Multidisciplinary
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