Parrinello-Rahman barostat: Difference between revisions
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'''Parrinello- | '''Parrinello-Rahman barostat''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study", Physical Review Letters '''45''' pp. 1196-1199 (1980)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman "Polymorphic transitions in single crystals: A new molecular dynamics method", Journal of Applied Physics '''52''' pp. 7182- (1981)]</ref>. | <ref>[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman "Polymorphic transitions in single crystals: A new molecular dynamics method", Journal of Applied Physics '''52''' pp. 7182- (1981)]</ref>. | ||
<ref>[http://dx.doi.org/10.1063/1.443248 M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics '''76''' pp. 2662- (1982)]</ref>. | <ref>[http://dx.doi.org/10.1063/1.443248 M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics '''76''' pp. 2662- (1982)]</ref>. | ||
Revision as of 06:18, 17 November 2010
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Parrinello-Rahman barostat [1] [2]. [3].
Monte Carlo implementation
References
- ↑ M. Parrinello and A. Rahman "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study", Physical Review Letters 45 pp. 1196-1199 (1980)
- ↑ M. Parrinello and A. Rahman "Polymorphic transitions in single crystals: A new molecular dynamics method", Journal of Applied Physics 52 pp. 7182- (1981)
- ↑ M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics 76 pp. 2662- (1982)
- ↑ Reza Najafabadi and Sidney Yip "Observation of finite-temperature bain transformation (f.c.c. → b.c.c.) in Monte Carlo simulation of iron", Scripta Metallurgica 17 pp. 1199-1204 (1983)
- ↑ S. Yashonath and C. N. R. Rao "A Monte Carlo study of crystal structure transformations", Molecular Physics 54 pp. 245-251 (1985)