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Phys. Rev. B 74, 054114 (2006) [4 pages]

Xenon melting: Density functional theory versus diamond anvil cell experiments

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A. B. Belonoshko1,2, S. Davis1, A. Rosengren2, R. Ahuja2, B. Johansson1,3, S. I. Simak4, L. Burakovsky5, and D. L. Preston6
1Applied Materials Physics, Department of Materials Science and Engineering, The Royal Institute of Technology, SE-100 44 Stockholm, Sweden
2Condensed Matter Theory, Department of Theoretical Physics, AlbaNova University Center, The Royal Institute of Technology, SE-106 91 Stockholm, Sweden
3Condensed Matter Theory Group, Department of Physics, Box 530, Uppsala University, SE-751 21 Uppsala, Sweden
4Department of Physics, Chemistry, and Biology, Linköping University, SE-581 83 Linköping, Sweden
5Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
6Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Received 25 March 2006; revised 9 June 2006; published 30 August 2006

We performed two-phase ab initio density functional theory based molecular dynamics simulations of Xe melting and demonstrated that, contrary to claims in the recent literature, the pressure dependence of the Xe melting curve is consistent with the corresponding-states theory as well as with the melting curve obtained earlier from classical molecular dynamics with a Xe pair potential. While at low pressure the calculated melting curve is in perfect agreement with reliable experiments, our calculated melting temperatures at higher pressures are inconsistent with those from the most recent diamond anvil cell experiment. We discuss a possible explanation for this inconsistency.

© 2006 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.74.054114
DOI:
10.1103/PhysRevB.74.054114
PACS:
64.10.+h, 64.70.Dv, 71.15.Pd