Microscopic theory of bulk and surface atomic properties of solids and nanoparticles

The correlative unsymmetrized self-consistent field method (CUSF) has been developed for the study of bulk and surface atomic properties of anharmonic crystals. It is based on the nonlinear integral equations for the one-particle density matrices and self-consistent potentials of atoms. Procedures for a solution of these equations have been devised. They govern bulk and surface properties of crystals and nanoparticles. The relationship between number of atoms at the interfaces and their total number in the nanoparticle defines some size effects in nanophases. Particular attention has been given to size dependences of the lattice parameter and thermal expansion of a nanoparticle, which arise from both the surfaces tension and lattice relaxation of top layers. © 1995 Acta Metallurgica Inc. All rights reserved.

Авторы
Zubov V.I. 1, 2
Редакторы
-
Издательство
Elsevier Ltd
Номер выпуска
5
Язык
Английский
Страницы
571-576
Статус
Опубликовано
Подразделение
-
Номер
-
Том
5
Год
1995
Организации
  • 1 Depto Física, Univ. Federal de Goiás -, 74001-970 Goiania, GO, Brazil
  • 2 Dept. of Theoretical Physics, Peoples' Friendship University, 117198 Moscow, Russian Federation
Ключевые слова
Anisotropy; Atoms; Crystals; Integral equations; Interfaces (materials); Lattice constants; Numerical methods; Surface properties; Surface tension; Thermal expansion; Anharmonic crystals; Correlative unsymmetrized self consistent field; Lattice relaxation; Nonlinear integral equations; One particle density matrices; Surface atomic properties; Nanostructured materials
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/911/