Determining pressure-temperature phase diagrams of materials

Article

关键词: FREE-ENERGY CALCULATIONS;    MONTE-CARLO-SIMULATION;    EQUATION-OF-STATE;    INTERATOMIC POTENTIALS;    PARTITIONING METHOD;    MELTING CURVE;    ALUMINUM;    COEXISTENCE;    METALS;    EFFICIENT;   

DOI  :  10.1103/PhysRevB.93.174108

来源: SCIE

【 摘 要 】

We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram for a given potential energy function, efficiently and in a highly automated fashion. The only inputs required are the composition and the desired pressure and temperature ranges, in particular, solid-solid phase transitions are recovered without any a priori knowledge about the structure of solid phases. We benchmark and showcase the algorithm on the periodic Lennard-Jones system, aluminum, and NiTi.

【 授权许可】

Free