CUED Publications database

Determining pressure-temperature phase diagrams of materials

Baldock, RJN and Pártay, LB and Bartók, AP and Payne, MC and Csányi, G (2016) Determining pressure-temperature phase diagrams of materials. Physical Review B, 93. ISSN 2469-9950

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© 2016 American Physical Society. ©2016 American Physical Society. 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.

Item Type: Article
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:32
Last Modified: 02 Mar 2021 07:04
DOI: 10.1103/PhysRevB.93.174108