Rapid screening of high-throughput ground state predictions

TL;DR

This paper introduces a rapid, low-cost method using Calphad formalism combined with first-principles data to improve high-throughput thermodynamic predictions of phase stability across temperatures.

Contribution

The paper presents a novel approach that enhances traditional zero-temperature stability predictions to include temperature effects efficiently.

Findings

Calphad-based method aligns predictions with experimental evidence.

Reassessed prior compound predictions with improved temperature stability.

Method offers a practical tool for high-throughput thermodynamic screening.

Abstract

High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero. Such methods thus carry the risk of identifying an excess of possible phases that do not survive to temperatures of practical relevance. We demonstrate how the Calphad formalism, informed by simple first-principles input can be simply used to overcome this problem at a low computational cost and deliver quantitatively useful phase diagram predictions at all temperatures. We illustrate the method by re-assessing prior compound formation predictions and reconcile these findings with long-standing experimental evidence to the contrary.