Theory of high pressure hydrogen, made simple / AIRAPT 2015 data

Date Available
2016-03-01Type
datasetData Creator
Magdau, IoanAckland, Graeme J
Publisher
University of EdinburghRelation (Is Referenced By)
http://arxiv.org/abs/1512.00063Metadata
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Citation
Magdau, Ioan; Ackland, Graeme J. (2016). Theory of high pressure hydrogen, made simple / AIRAPT 2015 data, 2015 [dataset]. University of Edinburgh. https://doi.org/10.7488/ds/364.Description
We report molecular dynamics calculations for Phase I of hydrogen which show that all the phase transitions can be understood in a classical model with simple treatment of exchange-correlation. We present code for a simple thermodynamic model of high pressure hydrogen which allows us to discuss the thermodynamics of the phase boundaries of Phase I. - This dataset includes code for extracting figures/movies in xyz format, phase diagram code in octave. The work was undertaken at the ARCHER facility at the University of Edinburgh.The following licence files are associated with this item: