On the influence of non-nearest neighbor interactions and anharmonicity on the atomic properties of a crystal surface: one-dimensional model

We describe self‐consistently the effects of non‐nearest neighbor interactions and anharmonicity on the atomic properties of a crystal surface. An approach is developed based on the unsymmetrized self‐consistent field approximation (USF). The structural dynamical and thermodynamic properties of a se...

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Bibliographic Details
Published in:Physica Status Solidi (b) 2003-04, Vol.236 (3), p.589-596
Main Authors: Rabelo, J. N. T., Zubov, V. I., da Silva, A. L. C.
Format: Article
Language:English
Subjects:
65.40.-b
68.35.Ja
68.35.Md
Condensed matter: structure, mechanical and thermal properties
Entropy and other thermodynamical quantities
Exact sciences and technology
Physics
Solid surfaces and solid-solid interfaces
Surface energy
thermodynamic properties
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
Thermal properties of condensed matter
Thermal properties of crystalline solids
Thermodynamic properties
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Summary:We describe self‐consistently the effects of non‐nearest neighbor interactions and anharmonicity on the atomic properties of a crystal surface. An approach is developed based on the unsymmetrized self‐consistent field approximation (USF). The structural dynamical and thermodynamic properties of a semi‐infinite linear chain are studied in the classical limit. Expressions for the lattice relaxation in the vicinity of the surface the mean‐squared atomic displacements and for the surface energy and free energy are obtained. Quantitative estimates were made using the Lennard–Jones 6–12 interatomic potential.
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.200301557