The role of Hume-Rothery's rules play in the MAX phases formability

TL;DR

This paper investigates how Hume-Rothery's rules influence the formation of MAX phases, aiming to improve the prediction and discovery of new materials by combining structure mapping with electron and geometrical considerations.

Contribution

It introduces a structure mapping methodology incorporating Hume-Rothery parameters to predict MAX phase formability, enhancing materials design strategies.

Findings

Formability data can be visualized in a 2D plot using new geometrical and electron concentration factors.

The approach provides guiding principles for discovering novel MAX phases.

The method aids in understanding the role of Hume-Rothery rules in MAX phase stability.

Abstract

MAX phases are a family of layered, hexagonal-structure ternary carbides or nitrides of a transitional metal and an A-group element. What makes this type of material fascinating and potentially useful is their remarkable combinations of metallic and ceramic characteristics; as well as the indispensable role in 'top-down' synthesis of their 2D counterparts, MXenes. To enhance the efficiency in the successful search for potential novel MAX phases, the main efforts could go toward creating an informationprediction system incorporating all MAX phases' databases, as well as generally valid principles and the high-quality regularities. In this work, we employ structure mapping methodology, which has shown its merit of being useful guides in materials design, with Hume-Rothery parameters to provide guiding principles in the search of novel MAX phases. The formable/non-formable data on MAX phases can be ordered within a twodimensional plot by using proposed expression of geometrical and electron concentration factors.