Thermodynamic integration at constant pressure from the nonlocal Einstein crystal

Journal of Chemical Physics

Volumn 121, Issue 22, 2004, Pages 11208-11216

  Lusk, Mark T ^a  

^a Department of Geology and Geological Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HARMONIC CRYSTALS; NONLOCAL EINSTEIN CRYSTAL; THERMODYNAMIC INTEGRATION; THERMODYNAMIC POTENTIALS;

CONSTRAINT THEORY; CRYSTAL STRUCTURE; GIBBS FREE ENERGY; LAPLACE TRANSFORMS; NATURAL FREQUENCIES; OSCILLATIONS; THERMODYNAMICS;

CRYSTALS;

EID: 11144256581     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1809583     Document Type: Article

References (18)

1. A. Einstein, Ann. Phys. (Leipzig) 22 180, 800 (1907).
2. D. Frenkel and A. J. C. Ladd, J. Chem. Phys. 81, 3188 (1984).
3. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic, New York, 1996).
4. M. T. Lusk, Phys. Rev. B (to be published).
5. D. C. Wallace, Thermodynamics of Crystals (Dover, Mineola, 1998).
6. L. A. Girifalco, Statistical Mechanics of Solids (Oxford university Press, Oxford, 2000).
7. M. T. Lusk and P. D. Beale, Phys. Rev. E 69, 026117 (2004).
8. W. B. Brown, Mol. Phys. 1, 68 (1958).
9. R. A. Sack, Mol. Phys. 2, 8 (1959).
10. T. L. Hill, An Introduction to Statistical Thermodynamics (Dover, New York, 1986).
11. T. L. Hill, Statistical Mechanics: Principles and Selected Applications (Dover, New York, 1987).
12. H. T. Davis, Statistical Mechanics of Phases, Interfaces, and Thin Films (Wiley-VCH, Minneapolis, 1996).
13. J. M. Polson, E. Trizac, S. Pronk, and D. Frenkel, J. Chem. Phys. 112, 5339 (2000).
14. P. D. Beale, Phys. Rev. E 66, 036132 (2002).
15. J. G. Kirkwood, J. Chem. Phys. 3, 300 (1935)
16. M. Abramowitz and I. Stegun, Handbook of Mathematical Functions (Dover, New York, 1970).
17. Visual Numerics, Inc., IMSL Fortran Subroutines for Mathematical Applications (Visual Numerics, Inc., Tokyo, 1997), Vols. I and II.
18. P. Dean, Proc. Cambridge Philos. Soc. 59, 383 (1963).