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• W1975844086 abstract "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 and elastic properties and the hydrostatic equation of state are in good agreement with available experimental data. Physical properties such as the principal stresses, shear stresses, band gap, and the change in energy per atom as a function of compression ratio V/V0 in the directions normal to the (100), (010), (001),(110), (101), (011), and (111) crystallographic planes were calculated, showing highly anisotropic behavior under uniaxial compressions." @default.
• W1975844086 created "2016-06-24" @default.
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• W1975844086 date "2010-06-01" @default.
• W1975844086 modified "2023-09-26" @default.
• W1975844086 title "Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction" @default.
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• W1975844086 doi "https://doi.org/10.1063/1.3361407" @default.
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