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 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.

Авторы
Rabelo J.N.T.1 , Zubov V.I. 1, 2 , Da Silva A.L.C.
Редакторы
-
Издательство
-
Номер выпуска
3
Язык
Английский
Страницы
589-596
Статус
Опубликовано
Подразделение
-
Номер
-
Том
236
Год
2003
Организации
  • 1 Institute de Física, Universidade Federal de Goiás, 74001-970 Goiânia, GO, Brazil
  • 2 Department of Theoretical Physics, People's Friendship University, Moscow, Russian Federation
Ключевые слова
-
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/70/