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Determining pressure-temperature phase diagrams of materials

Baldock, R. J. N., Partay, L. B., Bartok, A. P., Payne, M. C. and Csanyi, G. (2016) Determining pressure-temperature phase diagrams of materials. Physical Review B, 93. 174108. ISSN 1098-0121

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To link to this item DOI: 10.1103/PhysRevB.93.174108

Abstract/Summary

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, aluminium and NiTi.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:67188
Publisher:American Physical Society

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