Analysis of α-phase RDX vibrational lattice modes under hydrostatic pressure

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Conference Proceeding

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Calculations using the all-electron CRYSTAL06 program employing density functional theory are used to calculate the terahertz vibrational frequencies of α-phase RDX. The lowest frequency infrared active lattice modes are investigated as a function of hydrostatic pressure from ambient conditions up to 3 GPa. A given mode may be composed of both external and internal vibration contributions, with the composition changing as a function of pressure. The anharmonic deviation of each mode from simple harmonic behavior as a function of pressure is also explored. © 2009 American Institute of Physics.

Publication Title

AIP Conference Proceedings