A high-throughput ab initio review of platinum-group alloy systems

TL;DR

This study uses high-throughput first-principles calculations to predict new stable compounds and structures in platinum-group alloy systems, significantly enhancing existing structure maps with systematic and predictive insights.

Contribution

It provides the first comprehensive computational prediction of stable and unstable compounds in platinum-group binary alloys, improving upon empirical structure maps.

Findings

Predicted stability of 38 new binary compounds.

Identified stable structures at previously unreported compositions.

Revealed some experimentally reported compounds may be unstable at low temperatures.

Abstract

We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems where no compounds have been reported in the literature experimentally, and a few dozen of as yet unreported compounds in additional systems. Our calculations also identify stable structures at compound compositions that have been previously reported without detailed structural data and indicate that some experimentally reported compounds may actually be unstable at low temperatures. With these results we construct enhanced structure maps for the binary alloys of platinum group metals. These are much more complete, systematic and predictive than those based on empirical results alone.