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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics


Characterization of mono- and divacancy in fcc and hcp hard-sphere crystals

DC Field Value Language Kwak, Sang Kyu ko Cahyana, Yenni ko Singh, Jayant K. ko 2014-10-02T08:52:31Z - 2014-10-02 ko 2008-04 -
dc.identifier.citation JOURNAL OF CHEMICAL PHYSICS, v.128, no.13, pp.1 - 6 ko
dc.identifier.issn 0021-9606 ko
dc.identifier.uri -
dc.identifier.uri ko
dc.description.abstract We determine and compare the thermodynamic properties of mono- and divacancies in the face-centered-cubic and hexagonal-close-packed hard-sphere crystals via a modified grand canonical ensemble. Widom-type particle insertion was employed to estimate the free energy of formation of mono- and divacancies, and the results are supported by an alternative approach, which quantifies the entropy gain of the neighbor particles. In hcp crystal, we found a strong anisotropy in the orientational distribution of vacancies and observe an eightfold increase in the number of divacancies in the hexagonal plane compared to the one in the out of plane at highest density of interest. This phenomenon is induced by the different arrangement and behavior of the shared nearest neighbor particles, which are located at the same distance from each vacant site in divacancy. The effect of divacancies on the free energy is to reduce that of the hcp crystal relative to the fcc by around 7× 10-6 kB T at melting. ko
dc.description.statementofresponsibility open -
dc.language ENG ko
dc.publisher AMER INST PHYSICS ko
dc.subject PHASES ko
dc.subject SOLIDS ko
dc.title Characterization of mono- and divacancy in fcc and hcp hard-sphere crystals ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-41849148263 ko
dc.identifier.wosid 000254778800038 ko
dc.type.rims ART ko
dc.description.wostc 8 *
dc.description.scopustc 7 * 2015-05-06 * 2014-10-02 *
dc.identifier.doi 10.1063/1.2889924 ko
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