Research data supporting "Determining pressure-temperature phase diagrams of materials"
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Dataset
Change log
Authors
Partay, Livia B.
Bartok, Albert P.
Payne, Michael C.
Csanyi, Gabor
Description
Pressure-temperature phase diagrams of the Lennard-Jones system, aluminium and nickel titanium as reported in the paper "Determining pressure-temperature phase diagrams of materials", together with example nested sampling output for aluminium and nickel titanium calculations.
This research data supports “Determining pressure-temperature phase diagrams of materials” which has been published in “Physical Review B”.
Research data supporting “Determining pressure-temperature phase diagrams of materials” which will be published in “Physical Review B”.
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Software / Usage instructions
.tar.bz2
Keywords
nested sampling, phase diagram, LJ, Al, NiTi, Lennard-Jones, aluminium, nickel titanium
Publisher
University of Cambridge
Sponsorship
This work was supported by the EPSRC [grant numbers EP/J010847/1, EP/K013564/1 and EP/J017639/1], Royal Society, St. Catharine’s College, Cambridge; Magdalene College, Cambridge; Leverhulme Trust and Isaac Newton Trust.