Journal
JOURNAL OF STATISTICAL PHYSICS
Volume 134, Issue 4, Pages 769-780Publisher
SPRINGER
DOI: 10.1007/s10955-009-9702-8
Keywords
Quantum solids; Vacancy concentration; Anharmonic effects; Reversible work method
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Funding
- FAPESP
- CNPq
- CAPES
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We investigate the influence of anharmonic effects on the zero-point vacancy concentration in a boson system model in the solid phase at T=0 K. We apply the reversible-work method to compute the vacancy formation free energy and the vacancy concentration in the system. A comparison of our results with those obtained using the harmonic approximation show that anharmonic effects reduce the formation free energy by similar to 25%, leading to an increase of the zero-point vacancy concentration by more than an order of magnitude.
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