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On the influence of non‐nearest neighbor interactions and anharmonicity on the atomic properties of a crystal surface: one‐dimensional model
Author(s) -
Rabelo J. N. T.,
Zubov V. I.,
da Silva A. L. C.
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301557
Subject(s) - anharmonicity , k nearest neighbors algorithm , nearest neighbour , surface (topology) , lattice (music) , crystal (programming language) , interatomic potential , relaxation (psychology) , molecular dynamics , chemistry , surface energy , crystal structure , condensed matter physics , thermodynamics , physics , materials science , computational chemistry , crystallography , mathematics , geometry , psychology , social psychology , artificial intelligence , computer science , acoustics , programming language
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.