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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
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 |
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| 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: |
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| 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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