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dc.contributorBrown Universityen_US
dc.contributor.authorHong, Qijun
dc.contributor.authorvan de Walle, Axel
dc.identifier.citationQi-Jun Hong and Axel van de Walle, Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures, Journal of chemical physics, 139, 094114 (2013).en_US
dc.description.abstractWe calculate the melting temperature of Tantalum, by employing the small-size coexistence solid-liquid coexistence method. Two pseudo-potentials are employed, namely Ta_v (5d^3 6s^2) and Ta_pv (5p^6 5d^3 6s^2). Results show the inner 5p electrons are necessary for melting properties calculations of Tantalum. The theoretical melting temperature agrees closely with experiment.en_US
dc.description.sponsorshipThis research was supported by ONR under grant N00014-12-1-0196, by NSF through XSEDE resources provided by NCSA, SDSC and TACC, and by Brown University through the use of the facilities at its Center for Computation and Visualization.en_US
dc.rightsAttribution 3.0 United States*
dc.subjectComputational File Repository Categories::METHODS::First Principlesen_US
dc.subjectComputational File Repository Categories::SOFTWARE::First Principles::VASPen_US
dc.subjectSmall-size Solid-liquid Coexistenceen_US
dc.subjectTa (Tantalum)en_US
dc.subjectMolecular Dynamicsen_US
dc.subjectTa_pv, PAW, PBEen_US
dc.titleTa Melting Point Calculation by Small-cell Coexistence Methoden_US

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Attribution 3.0 United States
Except where otherwise noted, this item's license is described as Attribution 3.0 United States