Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction

作者: M. M. Budzevich , A. C. Landerville , M. W. Conroy , Y. Lin , I. I. Oleynik

DOI: 10.1063/1.3361407

关键词:

摘要: Hydrostatic and uniaxial compressions of 1,3,5-triamino-2,4,6-trinitrobenzene were investigated using first-principles density functional theory with an empirical van der Waals correction. The equilibrium structural elastic properties the hydrostatic equation state are in good agreement available experimental data. Physical such as principal stresses, shear band gap, change energy per atom a function compression ratio V/V0 directions normal to (100), (010), (001),(110), (101), (011), (111) crystallographic planes calculated, showing highly anisotropic behavior under compressions.

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