Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys

TL;DR

This paper introduces a tight-binding model framework to predict self-interstitial formation energies in refractory high-entropy alloys, linking electronic structure and atomic environment to improve alloy design.

Contribution

It develops a novel descriptor based on d-band characteristics that captures complex alloying effects on interstitial energetics in RHEAs.

Findings

Ef is determined by the average d-band center and the d-band width of interstitial sites.

The d-band width depends on interatomic hopping and atomic size, resembling van der Waals distance dependence.

The model provides a universal framework for understanding interstitial formation in RHEAs.

Abstract

Self-interstitials play a central role in governing the mechanical and anti-irradiation properties of refractory high-entropy alloys (RHEAs), however, the prediction of interstitial formation energies (Ef) is formidable due to the chemically complex environments in RHEAs. Herein, we develop a framework based on the tight-binding model to quantify the effects of complex alloying and lattice distortion on Ef. Our scheme reveals that Ef is jointly determined by the average d-band center of RHEAs and the d-band width of interstitial sites. Notably, the d-band width mainly depends on the interatomic hopping matrix and atomic size-determined coordination number, which together make the metallic bonding around interstitials in RHEAs resemble the distance-dependence law of van der Waals forces. By capturing d-band coupling character, our descriptor describes both interstitial configurations within a universal framework. Our model reveals a new physical picture of interstitial formation, providing a useful tool for the design of high-performance RHEAs.