NDLI: Direct Monte Carlo calculation of anharmonic free energies

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Direct Monte Carlo calculation of anharmonic free energies

Content Provider	Scilit
Author	Pollock, E. L.
Copyright Year	1976
Description	Journal: Journal of Physics C: Solid State Physics A Monte Carlo method for calculating the anharmonic free energy of a solid is proposed. Application of the method to a model Lennard-Jones crystal shows good statistical resolution, for a small periodic system, except near the melting curve. The anharmonic free energy Delta F is seen to have the form Delta $F/NkT=A_{0}$-3/2AT for temperatures T above about one-half the melting temperature at all densities studied. The values for A are in better agreement with experimental rare-gas data than are previous estimates from conventional anharmonic perturbation theory. The value of Delta F/NkT as a function of the Lindemann ratio (root mean square displacement over nearest-neighbour distance) lie on a universal curve for all densities and temperatures studied.
Related Links	http://iopscience.iop.org/article/10.1088/0022-3719/9/7/004/pdf
Ending Page	1134
Page Count	6
Starting Page	1129
ISSN	00223719
DOI	10.1088/0022-3719/9/7/004
Journal	Journal of Physics C: Solid State Physics
Issue Number	7
Volume Number	9
Language	English
Publisher	IOP Publishing
Publisher Date	1976-04-14
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics C: Solid State Physics Atomic, Molecular and Chemical Physics Condensed Matter Physics Root Mean Square Monte Carlo Method Monte Carlo Perturbation Theory Lennard Jones Free Energy
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Condensed Matter Physics Engineering

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