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

TL;DR

This study uses first-principles calculations and surrogate modeling to predict key mechanical properties of refractory bcc alloys, enabling systematic screening for alloys with optimized strength and ductility.

Contribution

It introduces physics-informed surrogate models for rapid prediction of stacking fault and surface energies across extensive alloy compositions, facilitating alloy design.

Findings

Surrogate models accurately predict energies for high-order alloys.

Systematic screening identifies promising alloy compositions.

First-principles validation confirms model predictions.

Abstract

Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Meanwhile, further optimizing the chemical compositions of these alloys to achieve a combination of high strength and room-temperature ductility remains challenging, which would require systematic predictions of the correlated alloy properties across a vast compositional space. In the present work, we performed first-principles calculations with the special quasi-random structure (SQS) method to predict the unstable stacking fault energy ($\gamma_{usf}$) of the $(1\bar10)[111]$ slip system and the $(1\bar10)$-plane surface energy ($\gamma_{surf}$) 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 $\gamma_{usf}$ and $\gamma_{surf}$ for refractory multicomponent alloys in the 10-element compositional space. Building upon binary and ternary data, the surrogate models show outstanding predictive ability in the high-order multicomponent systems. The ratio between $\gamma_{surf}$ and $\gamma_{usf}$ is a parameter to reflect the potency of intrinsic ductility of an alloy based on the Rice model of crack-tip deformation. Therefore, using the surrogate models, we performed a systematic screening of $\gamma_{usf}$, $\gamma_{surf}$ and their ratio over 112,378 alloy compositions to search for alloy candidates that may have enhanced strength-ductile synergies. Search results were also confirmed by additional first-principles calculations.