Abstract
AbstractWe 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.
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