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Effect of strongly anharmonic longitudinal and transverse vibrations with wave vector k=2/3(111) on the structural stability of beta-Zr under pressureстатья
Статья опубликована в высокорейтинговом журнале
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: 1 апреля 2017 г.
- Автор: Trubitsin V.Y.
- Журнал: Physical Review B
- Том: 73
- Номер: 21
- Год издания: 2006
- Издательство: American Physical Society
- Местоположение издательства: United States
- Первая страница: 214303
- DOI: 10.1103/PhysRevB.73.214303
- Аннотация: The pressure and temperature dependence of the vibrational frequency of two interacting strongly anharmonic longitudinal and transverse modes with wave vector k=2/3(111) in beta-Zr is studied by solving a set of stochastic differential Langevin equations with a thermostat of the white noise type. The appropriate effective potential is calculated within the electron density functional theory, taking into account the contributions to the free energy from the electronic entropy depending on the atomic displacements. An analysis of the changes in the spectral density of vibrations with the pressure and temperature allows us to determine the stability region of the bcc phase of zirconium at pressures up to 35 GPa. A good agreement is obtained with the experimental data available. From the calculation performed it follows that the structural instability of the Zr bcc lattice with respect to the displacements characteristic of vibrations with wave vector k=2/3(111) is of significant importance not only for the beta ->omega transition, but also for the beta ->alpha transformation observed at pressures less than 5 GPa.
- Добавил в систему: Трубицын Виктор Юрьевич