|
ИСТИНА |
Войти в систему Регистрация |
ИСТИНА ИНХС РАН |
||
Study of peculiarities of the thermal expansion of zirconium thin films by molecular-dynamics simulationстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 19 февраля 2018 г.
- Авторы: Dolgusheva E.B., Trubitsin V.Yu
- Журнал: Computational Materials Science
- Том: 111
- Год издания: 2016
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 231
- Последняя страница: 238
- DOI: 10.1016/j.commatsci.2015.09.034
- Аннотация: The peculiarities of thermal expansion of bcc and fcc zirconium films with (100) and (110) crystallo-graphic orientations are studied at a constant zero pressure by the molecular dynamics (MD) method with a many-body interatomic interaction potential obtained in the embedded atom model. It is shown that after relaxation the cubic lattices become tetragonal (bct and fct), and for the fct films the linear coefficients of thermal expansion in the film plane have a negative value in a wide temperature range. The total and local vibrational density of states (VDOS) polarized along the x,y,z axes is calculated for the surface and interior layers of bct and fct Zr films as a function of temperature. It is shown that the peculiarities of the behavior of the vibrational density of states of surface atomic layers manifest themselves in the anisotropy of the changes of the film lattice parameters with temperature variation. A decrease in the lattice parameters with increasing temperature is observed in the directions where there occurs a softening of the local vibrational modes. (C) 2015 Elsevier B.V. All rights reserved.
- Добавил в систему: Трубицын Виктор Юрьевич