Xenon melting: Density functional theory versus diamond anvil cell experiments
2006 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 74, 054114- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2006. Vol. 74, 054114- p.
MOLECULAR-DYNAMICS, EARTHS CORE, CORRESPONDING STATES, HIGH-PRESSURES, MGO, IRON, KRYPTON, PHASE, TEMPERATURES, SIMULATIONS
IdentifiersURN: urn:nbn:se:kth:diva-11020DOI: 10.1103/PhysRevB.74.054114ISI: 000240238400030ScopusID: 2-s2.0-33748197844OAI: oai:DiVA.org:kth-11020DiVA: diva2:234443
QC 201007082009-09-082009-09-082012-03-20Bibliographically approved