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Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theoryстатья
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 10 июля 2024 г.
- Автор: Rykounov A.A.
- Журнал: Journal of Applied Physics
- Том: 117
- Номер: 21
- Год издания: 2015
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 215901
- DOI: 10.1063/1.4921815
- Аннотация: The influence of pressure on the thermodynamic, structural, and elastic properties of the 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) molecular crystal at T = 0 is systematically studied. Calculations are carried out using density functional theory methods in a plane wave basis set with dispersion corrections for the exchange-correlation part of total energy, and ultrasoft pseudopotentials. The equilibrium unit cell parameters, the cold compression curve in the pressure range of 0–50 GPa and the sound speeds are computed. The effect of finite pressure on the molecular structure of TATB is elucidated from the analysis of relative changes in the intra- and intermolecular geometrical parameters. For the first time, the full set of elastic constants of this crystal at zero and non-zero pressures is determined from ab initio calculations. The resulted structural, elastic, and acoustic properties of TATB are shown to be in a good agreement with available experimental and theoretical data.
- Добавил в систему: Рыкунов Алексей Александрович