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

Yong-Jie Hu; Aditya Sundar; Shigenobu Ogata; Liang Qi

doi:10.1016/j.actamat.2021.116800

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

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

Yong-Jie Hu, Aditya Sundar, Shigenobu Ogata Liang Qi

Acta materialia, v 210, 116800

15 May 2021

: https://doi.org/10.1016/j.actamat.2021.116800

(1)

url

http://arxiv.org/abs/2008.03591

Submitted

[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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: Screening of generalized stacking fault energies, surface energies and intrinsic ductile potency of refractory multicomponent alloys
: Yong-Jie Hu - University of Michigan
Aditya Sundar - University of Michigan–Ann Arbor
Shigenobu Ogata - Osaka University
Liang Qi - University of Michigan–Ann Arbor
: Acta materialia, v 210, 116800
: Elsevier
: Journal article
: English
: Materials Science and Engineering
: WOS:000649655000001
: 2-s2.0-85103615249
: 991019167332504721

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esploro.research.conf.research.portal.label.prefix.inciteCollaboration: research.portal.fulldisplay.incitesHighlights.institutionCollaboration; research.portal.fulldisplay.incitesHighlights.internationalCollaboration
esploro.research.conf.research.portal.label.prefix.inciteWOSResearchAreas: Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering