Title

First-principles studies of RDX crystals under compression

Document Type

Conference Proceeding

Publication Date

12-1-2006

Abstract

Hydrostatic compression of RDX crystal has been investigated using density functional theory (DFT), within the generalized gradient approximation (GGA). Our GGA calculations successfully reproduced the intramolecular geometry but overestimated the lattice constants of RDX crystal. Simulated hydrostatic pressures up to 3.65 GPa were applied to the RDX crystals. The calculated pressure-volume relation is compared with experimental data. Pressure-induced changes of the structural and electronic properties of RDX crystal are discussed. © 2006 American Institute of Physics.

Publication Title

AIP Conference Proceedings

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