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Ab initio and classical molecular dynamics calculations of the high-pressure melting of Ne
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Physics Department, Uppsala University, Sweden.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
2008 (English)In: Journal of Physics, Conference Series, ISSN 1742-6588, E-ISSN 1742-6596, Vol. 121Article in journal (Refereed) Published
Abstract [en]

Classical molecular dynamics (CMD) calculations are fast but are heavily dependent on the potential feasibility. On the other hand, first-principles (ab initio) molecular dynamics (AIMD) does not use any empirical knowledge, but can be extremely time consuming. As both techniques have been applied to study melting at extreme conditions, a comparison of the methods is motivated. Furthermore, when melting is studied with MD, the use of coexistent solid and liquid structures (two-phase) in the initial simulation configuration, instead of a only a solid structure (one-phase), can have a significant impact. In this work, comparisons have been made between CMD and AIMD methods applied to one- and two-phase systems for the melting of Ne at high pressure.

Place, publisher, year, edition, pages
2008. Vol. 121
Keyword [en]
Classical molecular dynamics, Empirical knowledge, Extreme conditions, High pressure melting, Liquid structures, Simulation configuration, Solid structures, Two phase systems, Calculations, Melting, Molecular dynamics
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-154110DOI: 10.1088/1742-6596/121/1/012005ISI: 000303157800005ScopusID: 2-s2.0-65249156974OAI: diva2:758142

QC 20141024

Available from: 2014-10-24 Created: 2014-10-14 Last updated: 2015-10-06Bibliographically approved

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Ahuja, RajeevBelonoshko, Anatoly B.
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