Ta Melting Point Calculation by Small-cell Coexistence Method

Hong, Qijun; van de Walle, Axel

dc.contributor	Brown University	en_US
dc.contributor	Caltech	en_US
dc.contributor.author	Hong, Qijun
dc.contributor.author	van de Walle, Axel
dc.contributor.other	qijun_hong@brown.edu	en_US
dc.date.accessioned	2014-08-25T18:37:21Z
dc.date.available	2014-08-25T18:37:21Z
dc.date.issued	2014-08-16
dc.identifier.citation	Qi-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.identifier.uri	http://hdl.handle.net/11256/88
dc.description.abstract	We 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.sponsorship	This 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.relation.uri	http://dx.doi.org/10.1063/1.4819792	en_US
dc.rights	Attribution 3.0 United States	*
dc.rights.uri	http://creativecommons.org/licenses/by/3.0/us/	*
dc.subject	Computational File Repository Categories::METHODS::First Principles	en_US
dc.subject	Computational File Repository Categories::SOFTWARE::First Principles::VASP	en_US
dc.subject	Small-size Solid-liquid Coexistence	en_US
dc.subject	Ta (Tantalum)	en_US
dc.subject	Molecular Dynamics	en_US
dc.subject	Ta_pv, PAW, PBE	en_US
dc.title	Ta Melting Point Calculation by Small-cell Coexistence Method	en_US
dc.type	Dataset	en_US