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Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections
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10.1063/1.3526754
/content/aip/journal/apl/97/25/10.1063/1.3526754
http://aip.metastore.ingenta.com/content/aip/journal/apl/97/25/10.1063/1.3526754

Figures

Image of FIG. 1.
FIG. 1.

Isothermal EOSs, both calculated and from experiment, for FOX-7 (Ref. 21), -HMX (Refs. 14 and 22), NM (Refs. 23 and 24), PETN-I (Ref. 25), -RDX (Ref. 25), and TATB (Refs. 26 and 27) under hydrostatic compression. The EOSs are displayed for pure DFT, , and calculations. Temperatures used in calculations correspond to those of experiments.

Tables

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Table I.

Equilibrium unit-cell volumes , as calculated using pure DFT, , and , are compared to experimental values determined at the temperatures shown. The error is given under each calculated value.

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Table II.

, , and for each EM at specified temperatures of experiments obtained by fits to the Birch–Murnaghan EOS. The percent difference between theory and experiment is given under calculated values of and .

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/content/aip/journal/apl/97/25/10.1063/1.3526754
2010-12-21
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections
http://aip.metastore.ingenta.com/content/aip/journal/apl/97/25/10.1063/1.3526754
10.1063/1.3526754
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