DOI: 10.1063/1.1671118. Monte Carlo Simulation of Vacancies in Rare-Gas Crystals

Monte Carlo Simulation of Vacancies in Rare-Gas Crystals

10.1063/1.1671118

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The thermodynamics of vacancy formation in rare-gas crystals is studied by using Monte Carlo simulation of a many-body system. In the calculations, we assume a pairwise-additive Lennard-Jones potential and measure the change in Helmholtz free energy associated with reversibly adding a particle to a crystal containing a single vacancy. The addition is carried out by varying a coupling parameter joining one particle to the others in the crystal. Results for both 32- and 108-particle systems show that in a macroscopic (rare-gas) crystal near the triple point (1) the fraction of lattice sites vacant is about 1/3000, and (2) relaxation of particles neighboring a vacant site is less than 1% of an equilibrium interparticle spacing. These calculations are in excellent agreement with the earlier work of Glyde.

Bibliography

Squire, D. R., & Hoover, W. G. (1969). Monte Carlo Simulation of Vacancies in Rare-Gas Crystals. The Journal of Chemical Physics, 50(2), 701â706.

Authors 2

David R. Squire (first)
William G. Hoover (additional)

References 21 Referenced 80

10.1088/0370-1328/78/6/347 / Proc. Phys. Soc. (London) (1961)
10.1080/14786436308212491 / Phil. Mag. (1963)
10.1103/PhysRev.137.A1617 / Phys. Rev. (1965)
10.1080/14786436508228670 / Phil. Mag. (1965)
10.1016/0022-3697(66)90246-0 / J. Phys. Chem. Solids (1966)
10.1080/14786436708220921 / Phil. Mag. (1967)
{'key': '2024020904423342400_r7', 'first-page': '293', 'volume': '25A', 'year': '1967', 'journal-title': 'Phys. Letters'} / Phys. Letters (1967)
10.1103/PhysRevLett.18.451 / Phys. Rev. Letters (1967)
10.1103/RevModPhys.36.748 / Rev. Mod. Phys. (1964)
10.1016/0011-2275(64)90001-3 / Cryogenics (1964)
10.1063/1.1699114 / J. Chem. Phys. (1953)
10.1063/1.1743822 / J. Chem. Phys. (1957)
10.1021/cr60044a006 / Chem. Rev. (1933)
10.1088/0370-1328/82/6/302 / Proc. Phys. Soc. (London) (1963)
{'key': '2024020904423342400_r15'}
10.1088/0370-1328/78/6/346 / Proc. Phys. Soc. (London) (1961)
10.1016/S0031-8914(57)92596-X / Physica (1957)
10.1039/df9654000059 / Discussions Faraday Soc. (1965)
10.1016/0022-3697(68)90201-1 / J. Phys. Chem. Solids (1968)
{'key': '2024020904423342400_r20'}
10.1063/1.1670348 / J. Chem. Phys. (1968)

Dates

Type	When
Created	21 years, 6 months ago (Feb. 4, 2004, 4:37 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 11:45 p.m.)
Indexed	1 year ago (Aug. 1, 2024, 1:51 p.m.)
Issued	56 years, 7 months ago (Jan. 15, 1969)
Published	56 years, 7 months ago (Jan. 15, 1969)
Published Print	56 years, 7 months ago (Jan. 15, 1969)

Funders 0

None

BibTeX

@article{Squire_1969, title={Monte Carlo Simulation of Vacancies in Rare-Gas Crystals}, volume={50}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1671118}, DOI={10.1063/1.1671118}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Squire, David R. and Hoover, William G.}, year={1969}, month=jan, pages={701–706} }

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