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Research data supporting "Determining pressure-temperature phase diagrams of materials"


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Dataset

Change log

Authors

Baldock, Robert J. N.  ORCID logo  https://orcid.org/0000-0003-0113-9648
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”.

Version

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.
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