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

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Effect of monovacancies on the relative stability of fcc and hcp hard-sphere crystals

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Title
Effect of monovacancies on the relative stability of fcc and hcp hard-sphere crystals
Author
Kwak, Sang KyuKofke, DA
Keywords
Face-centered-cubic (fcc); Grand-canonical formalism; Hard-sphere crystals; Hexagonal-close-packed (hcp)
Issue Date
2005-05
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.122, no.17, pp.1 - 2
Abstract
The effect of monovacancies on the free energy difference of close-packed hard-sphere crystals was examined. The monovacancy free energy and concentration were obtained via Monte Carlo simulations with a biased insertion method interpreted in a grand-canonical formalism. The difference in the effect of the vacancies to the difference between the free energies of the defect-free crystalline phases was compared. It was observed that the relative stability of stress-free fcc and hcp crystals is not affected by the presence of monovacancies, and fcc remaines the more stable phase over all solid-phase densities.
URI
https://scholarworks.unist.ac.kr/handle/201301/6824
DOI
10.1063/1.1888445
ISSN
0021-9606
Appears in Collections:
ECHE_Journal Papers
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