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Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction
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10.1063/1.3361407
/content/aip/journal/jap/107/11/10.1063/1.3361407
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/11/10.1063/1.3361407

Figures

Image of FIG. 1.
FIG. 1.

Triclinic unit cell of TATB at ambient conditions.

Image of FIG. 2.
FIG. 2.

Isothermal hydrostatic EOS of TATB, the range of compressions .

Image of FIG. 3.
FIG. 3.

Lattice parameters of TATB under hydrostatic compression.

Image of FIG. 4.
FIG. 4.

Principal stresses as a function of . The pressure from the hydrostatic-compression calculations is shown for comparison.

Image of FIG. 5.
FIG. 5.

TATB molecule compressed up to in direction normal to (110) plane.

Image of FIG. 6.
FIG. 6.

Change in energy per atom as a function of compression.

Image of FIG. 7.
FIG. 7.

Band gap as a function of compression.

Image of FIG. 8.
FIG. 8.

Shear stresses as a function of .

Tables

Generic image for table
Table I.

The crystal structure of TATB at zero-pressure.

Generic image for table
Table II.

Bulk modulus and its pressure derivative for TATB. All values reported were determined by fitting data to the Birch–Murnaghan EOS up to 8 GPa.

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/content/aip/journal/jap/107/11/10.1063/1.3361407
2010-06-07
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/11/10.1063/1.3361407
10.1063/1.3361407
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