The search for high entropy alloys: a high-throughput $\textit{ab-initio}$ approach

TL;DR

This paper introduces LTVC, a high-throughput ab-initio based method to predict solid solution formation in multi-component systems, aiding the discovery of new high-entropy alloys.

Contribution

It presents a novel computational approach combining ab-initio energies with a mean field model to accurately predict solid solution stability.

Findings

Achieved over 96% accuracy in binary systems

Predicted new quaternary and quinary solid solutions

Validated method with Monte Carlo simulations

Abstract

While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be developed. In this article, we propose a novel high-throughput approach, called "LTVC", for estimating the transition temperature of a solid solution: ab-initio energies are incorporated into a mean field statistical mechanical model where an order parameter follows the evolution of disorder. The LTVC method is corroborated by Monte Carlo simulations and the results from the current most reliable data for binary, ternary, quaternary and quinary systems (96.6%; 90.7%; 100% and 100%, of correct solid solution predictions, respectively). By scanning through the many thousands of systems available in the AFLOW consortium repository, it is possible to predict a plethora of previously unknown potential quaternary and quinary solid solutions for future experimental validation.