Determining pressure-temperature phase diagrams of materials
Accepted version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Baldock, RJN
Pártay, LB
Bartók, AP
Payne, MC
Csányi, G
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, aluminium and NiTi.
Description
Keywords
cond-mat.mtrl-sci, cond-mat.mtrl-sci, physics.comp-ph
Journal Title
Physical Review B
Conference Name
Journal ISSN
2469-9950
2469-9969
2469-9969
Volume Title
93
Publisher
American Physical Society (APS)
Publisher DOI
Sponsorship
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/J010847/1)
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/L014742/1)
Engineering and Physical Sciences Research Council (EP/J010847/1)
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/L014742/1)
RJNB acknowledges support from the EPSRC. LBP acknowledges support from St. Catharine’s College, Cambridge and to the Royal Society. APB acknowledges support from Magdalene College, Cambridge, the Leverhulme Trust and the Isaac Newton Trust. GC acknowledges EPSRC grant EP/J010847/1. Computer time was provided via the UKCP consortium funded by EPSRC grant ref. EP/K013564/1 and via the Darwin supercomputer in the University of Cambridge High Performance Computing Service funded under EPSRC grant EP/J017639/1.