Stability trends of MAX phases from first principles

Article

关键词: INITIO MOLECULAR-DYNAMICS;    AB-INITIO;    ELECTRONIC-STRUCTURE;    M(N+1)AX(N) PHASES;    ELASTIC PROPERTIES;    TRANSITION;    CERAMICS;    CARBIDE;   

DOI  :  10.1103/PhysRevB.81.220102

来源: SCIE

【 摘 要 】

We have developed a systematic method to investigate the phase stability of M(n+1)AX(n) phases, here applied for M=Sc, Ti, V, Cr, or Mn, A=Al, and X=C or N. Through a linear optimization procedure including all known competing phases, we identify the set of most competitive phases for n=1-3 in each system. Our calculations completely reproduce experimental occurrences of stable MAX phases. We also identify and suggest an explanation for the trend in stability as the transition metal is changed across the 3d series for both carbon- and nitrogen-based systems. Based on our results, the method can be used to predict stability of potentially existing undiscovered phases.

【 授权许可】

Free