Structure maps for MAX phases formability revisited

TL;DR

This paper revisits the structure mapping approach to predict MAX phase formability, achieving 95.5% accuracy and offering a cost-effective tool for discovering new MAX phases and guiding materials design.

Contribution

The study demonstrates that structure mapping can effectively predict MAX phase formability with high fidelity, providing a practical alternative to expensive experimental and computational methods.

Findings

Achieved 95.5% accuracy in formability prediction.

Developed structure maps as initial screening tools.

Enabled systematic exploration of potential MAX phases.

Abstract

The extraordinary chemical diversity of MAX phases raises the question of how many and which novel ones are yet to be discovered. The conventional schemes rely either on executions of well designed experiments or elaborately crafted calculations; both of which have been key tactics within the past several decades that have yielded many of important new materials we are studying and using today. However, these approaches are expensive despite the emergence of high throughput automations or evolution of high speed computers. In this work, we have revisited the in prior proposed light duty strategy, i.e. structure mapping, for describing the genomic conditions under which one MAX phase could form; that allow us to make successful formability and non formability separation of MAX phases with a fidelity of 95.5%. Our results suggest that the proposed coordinates, and further the developed structure maps, are able to offer a useful initial guiding principles for systematic screenings of potential MAX phases and provide untapped opportunities for their structure prediction and materials design.