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Effect of anharmonic longitudinal and transverse vibrations with wave vector k = (2/3)(1,1,1) on the structural stability of beta-Zr under pressureстатья
Информация о цитировании статьи получена из
Web of Science,
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 1 апреля 2017 г.
- Авторы: Trubitsin V.Yu, Dolgusheva E.B.
- Журнал: Physics of the Solid State
- Том: 49
- Номер: 1
- Год издания: 2007
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 126
- Последняя страница: 135
- DOI: 10.1134/S1063783407010210
- Аннотация: The pressure and temperature dependences of the frequencies of a strongly anharmonic longitudinal and a transverse vibrational mode with wave vector k = (2/3)(1, 1, 11) in beta-Zr are studied. The frequencies are calculated by solving a set of stochastic Langevin differential equations with a thermal bath of the white-noise type. In the calculations, a two-mode effective potential is used. This potential is found in the framework of the density-functional theory using the "frozen-phonon" model and assuming that the contribution from the electron entropy to the free energy is dependent on the atomic displacements. Based on the calculated pressure and temperature dependences of the spectral density of transverse vibrations, the region of stability of the bcc phase of zirconium is determined for pressures up to 35 GPa, and the result is in good agreement with the experimental data. The bee lattice is found to he unstable with respect to atomic displacements characteristic of vibrations with wave vector k = (2/3)( 1, 1, 1). This instability is of importance not only in the beta -> omega transition but also in the beta -> alpha transformation, which is observed to occur at pressures less than 5 GPa.
- Добавил в систему: Трубицын Виктор Юрьевич