Structure maps for MAX phases formability revisited

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/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.