NDLI: Evaluation of Thermodynamic Properties of Solids by Quasiharmonic Lattice Dynamics

Content Provider	Springer Nature Link
Author	Allan, N. L. Barrera, G. D. Barron, T. H. K. Taylor, M. B.
Copyright Year	2001
Abstract	Quasiharmonic lattice dynamics is a simulation technique complementary to Monte Carlo and molecular dynamics. Quantum effects are readily taken into account, and high precision does not normally require long runs. Vibrational stability is a sensitive test of interatomic potentials, and details of the vibrational motion reveal mechanisms for phase transitions or for thermal expansion. The major computational task is usually to find the equilibrium geometry at a given T, P; this done, calculating free energy, heat capacity, thermal expansion, etc., is rapid and accurate. For three-dimensional ionic crystals and slabs, our code SHELL calculates analytically first derivatives of the free energy with respect to all strains, internal as well as external; this gives a full minimization of the free energy so efficient that large unit cells can be used, allowing applications to defects and disordered systems. Various applications are discussed: MgF$_{2}$, including the rutile/fluorite transition; negative thermal expansion in ZrW$_{2}$O$_{8}$; anisotropic expansion of polyethylene at very low temperatures; surface free energies for MgO; defect energies and volumes in MgO; and a new method for obtaining free energies and phase diagrams of disordered solids and solid solutions, applied to MnO/MgO and CaO/MgO.
Starting Page	535
Ending Page	546
Page Count	12
File Format	PDF
ISSN	0195928X
Journal	International Journal of Thermophysics
Volume Number	22
Issue Number	2
e-ISSN	15729567
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2001-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical Chemistry Industrial Chemistry/Chemical Engineering Mechanics Condensed Matter
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics

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