Theory of high pressure hydrogen, made simple / AIRAPT 2015 data
| Depositor | dc.contributor | Ackland, GJ | |
| Funder | dc.contributor.other | EPSRC - Engineering and Physical Sciences Research Council | en_UK |
| Data Creator | dc.creator | Magdau, Ioan | |
| Data Creator | dc.creator | Ackland, Graeme J | |
| Date Accessioned | dc.date.accessioned | 2015-12-01T10:12:02Z | |
| Date Available | dc.date.available | 2016-03-01T05:15:15Z | |
| Citation | dc.identifier.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. | en |
| Persistent Identifier | dc.identifier.uri | http://hdl.handle.net/10283/934 | |
| Persistent Identifier | dc.identifier.uri | https://doi.org/10.7488/ds/364 | |
| Dataset Description (abstract) | dc.description.abstract | 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. | en_UK |
| Language | dc.language.iso | eng | en_UK |
| Publisher | dc.publisher | University of Edinburgh | en_UK |
| Relation (Is Referenced By) | dc.relation.isreferencedby | http://arxiv.org/abs/1512.00063 | en_UK |
| Relation (Is Referenced By) | dc.relation.isreferencedby | "Theory of high pressure hydrogen, made simple" Magdau, IB; Balm, F; Ackland, GJ. (2015) arXiv:1512.00063 | |
| Rights | dc.rights | Creative Commons Attribution 4.0 International Public License | en |
| Source | dc.source | Ioan Magdau, Floris Balm - CASTEP calculations. | |
| Subject Classification | dc.subject.classification | Physical Sciences::Computational Physics | en_UK |
| Title | dc.title | Theory of high pressure hydrogen, made simple / AIRAPT 2015 data | en_UK |
| Alternative Title | dc.title.alternative | High pressure AIMD runs for hydrogen – trajectories | en |
| Type | dc.type | dataset | en_UK |
zip file MD5 Checksum:
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