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Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine
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10.1063/1.3031216
/content/aip/journal/jap/104/11/10.1063/1.3031216
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/11/10.1063/1.3031216

Figures

Image of FIG. 1.
FIG. 1.

Unit cell of -RDX.

Image of FIG. 2.
FIG. 2.

The isothermal EOS compared with the experiment (Ref. 3) and other DFT calculations (Ref. 22). The range in volume shown is .

Image of FIG. 3.
FIG. 3.

The lattice constants of -RDX as a function of pressure from hydrostatic compression calculations. The maximum pressure shown corresponds to .

Image of FIG. 4.
FIG. 4.

Principal stresses of -RDX under uniaxial compression. The principal stresses are arranged such that is the greatest and is the smallest. The pressure from the hydrostatic compression calculations is included for comparison.

Image of FIG. 5.
FIG. 5.

Change in energy per atom of -RDX under uniaxial compression. The change in energy per atom under simulated hydrostatic compression is included for comparison.

Image of FIG. 6.
FIG. 6.

Band gap of -RDX under uniaxial compression. The band gap from simulated hydrostatic compression is included for comparison.

Image of FIG. 7.
FIG. 7.

Maximum shear stresses , , and under uniaxial compression.

Tables

Generic image for table
Table I.

Calculated lattice constants of -RDX at zero pressure.

Generic image for table
Table II.

Bulk modulus and its pressure derivative compared with experimental values.

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/content/aip/journal/jap/104/11/10.1063/1.3031216
2008-12-01
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/11/10.1063/1.3031216
10.1063/1.3031216
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