Journal
JOURNAL OF APPLIED PHYSICS
Volume 107, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3361407
Keywords
ab initio calculations; crystal structure; density functional theory; elastic moduli; elasticity; energy gap; equations of state; organic compounds; shear strength; van der Waals forces
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Funding
- Office of Naval Research (ONR) through the Naval Research Laboratory (NRL)
- Army Research Office (ARO) through the Multi-University Research Initiative on Insensitive Munitions
- ARO DURIP
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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/V-0 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. (C) 2010 American Institute of Physics. [doi:10.1063/1.3361407]
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