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

Sang Kyu Kwak | Zendy; David A. Kofke | Zendy

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

Author(s) -

Sang Kyu Kwak,

David A. Kofke

Publication year - 2005

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1888445

Subject(s) - stability (learning theory) , monte carlo method , materials science , condensed matter physics , physics , mathematics , statistics , computer science , machine learning

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.open5

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