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Screening of generalized stacking fault energies, surface energies and intrinsic ductile potency of refractory multicomponent alloys
Journal article   Open access   Peer reviewed

Screening of generalized stacking fault energies, surface energies and intrinsic ductile potency of refractory multicomponent alloys

Yong-Jie Hu, Aditya Sundar, Shigenobu Ogata and Liang Qi
Acta materialia, v 210, 116800
15 May 2021
DOI: https://doi.org/10.1016/j.actamat.2021.116800
url
http://arxiv.org/abs/2008.03591View
SubmittedOpen Access (License Unspecified),  Open

Abstract

[Display omitted] Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Optimizing the chemical compositions of these alloys to achieve a combination of high strength and room-temperature ductility remains challenging. Systematic predictions of these correlated properties across a vast compositional space would speed the alloy discover process. In the present work, we performed first-principles calculations with the special quasi-random structure (SQS) method to predict the unstable stacking fault energy (γusf) of the (11¯0)[111] slip system and the (11¯0)-plane surface energy (γsurf) for 106 individual binary, ternary and quaternary bcc solid-solution alloys with constituent elements among Ti, Zr, Hf, V, Nb, Ta, Mo, W, Re and Ru. Moreover, with the first-principles data and a set of physics-informed descriptors, we developed surrogate models based on statistical regression to accurately and efficiently predict γusf and γsurf for refractory multicomponent alloys in the 10-element compositional space. Building upon binary and ternary data, the surrogate models show outstanding predictive capability in the high-order multicomponent systems. The ratio between γsurf and γusf can be used to populate a model of intrinsic ductility based on the Rice model of crack-tip deformation. Therefore, using the surrogate models, we performed a systematic screening of γusf, γsurf and their ratio over 112,378 alloy compositions to search for alloy candidates that may have enhanced strength-ductility synergies. Search results were also validated by additional first-principles calculations.

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Domestic collaboration
International collaboration
Web of Science research areas
Materials Science, Multidisciplinary
Metallurgy & Metallurgical Engineering
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