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Ab initio and classical molecular dynamics of neon melting at high pressure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 21Article in journal (Refereed) Published
Abstract [en]

First-principles and classical molecular dynamics calculations have been performed to study the high-pressure melting curve of Ne. In the low temperature region, simulations with solid and liquid in coexistence (two-phase) with a Lennard-Jones interatomic potential well reproduce experimental findings. As anticipated, there is a melting temperature overestimation when heating a crystal (one-phase) compared to the two-phase results. Furthermore, there is a significant discrepancy comparing the one-phase ab initio curve to previously reported classical predictions: at 150 GPa, the calculations in this work show a melting temperature approximately 1000 K above the estimate based on an exponential-6 potential. However, there is a close match between the one-phase ab initio curve and the classical one-phase results in this work. This could also imply an agreement between a two-phase ab initio and classical two-phase melting curve. Therefore, considering the documented accuracy of the coexistence method, the classical two-phase melting in this work could well indicate the most probable melting behavior. In conjunction with recent theoretical results for Xe, no significant melting slope decrease was observed for Ne in this study.

Place, publisher, year, edition, pages
2007. Vol. 75, no 21
Keyword [en]
generalized-gradient approximation, x-ray-diffraction, solid neon, elastic properties, liquid, simulations, transition, equation, metals, xenon
URN: urn:nbn:se:kth:diva-16735DOI: 10.1103/PhysRevB.75.214108ISI: 000247624700034ScopusID: 2-s2.0-34347329164OAI: diva2:334778
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ahuja, RajeevBelonoshko, Anatoly B.
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