Structure maps for hcp metals from first principles calculations

TL;DR

This paper enhances structure maps for hcp metal alloys by integrating first principles calculations, improving predictions especially in poorly characterized regions where experimental data is scarce.

Contribution

It introduces ab initio calculations to improve empirical structure maps for hcp metals, reducing uncertainties in phase predictions.

Findings

Enhanced maps show smaller clusters of non-compound forming systems.

Ab initio data improves predictions in poorly characterized alloy regions.

Empirical and first principles methods combined for better accuracy.

Abstract

The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make predictions based on clustering of simple physical parameters. Their usefulness depends on the availability of reliable data over the entire parameter space. Recent development of high throughput methods opens the possibility to enhance these empirical structure maps by {\it ab initio} calculations in regions of the parameter space where the experimental evidence is lacking or not well characterized. In this paper we construct enhanced maps for the binary alloys of hcp metals, where the experimental data leaves large regions of poorly characterized systems believed to be phase-separating. In these enhanced maps, the clusters of non-compound forming systems are much smaller than indicated by the empirical results alone.