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Determining pressure-temperature phase diagrams of materials

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Baldock, Robert J. N., Pártay, Lívia B., Bartók, Albert P., Payne, Michael C. and Csányi, Gábor (2016) Determining pressure-temperature phase diagrams of materials. Physical Review B (Condensed Matter and Materials Physics), 93 (17). 174108. doi:10.1103/PhysRevB.93.174108

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Official URL: http://dx.doi.org/10.1103/PhysRevB.93.174108

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Abstract

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: Journal Article
Divisions: Faculty of Science > Chemistry
Faculty of Science > Engineering
Faculty of Science > Physics
Journal or Publication Title: Physical Review B (Condensed Matter and Materials Physics)
Publisher: American Physical Society
ISSN: 1098-0121
Official Date: 13 May 2016
Dates:
DateEvent
13 May 2016Published
14 February 2016Accepted
Volume: 93
Number: 17
Article Number: 174108
DOI: 10.1103/PhysRevB.93.174108
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
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