Journal
PHYSICAL REVIEW B
Volume 93, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.174108
Keywords
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Funding
- EPSRC [EP/J010847/1, EP/K013564/1, EP/J017639/1]
- St. Catharine's College, Cambridge
- Magdalene College, Cambridge
- Leverhulme Trust
- Isaac Newton Trust
- EPSRC [EP/K014560/1, EP/J010847/1, EP/K013564/1, EP/J017639/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K014560/1, EP/J017639/1, EP/J010847/1, EP/K013564/1] Funding Source: researchfish
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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.
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