Analysis of α-phase RDX vibrational lattice modes under hydrostatic pressure
Document Type
Conference Proceeding
Publication Date
12-1-2009
Abstract
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
Recommended Citation
Slough, W.,
&
Perger, W.
(2009).
Analysis of α-phase RDX vibrational lattice modes under hydrostatic pressure.
AIP Conference Proceedings,
1195, 789-792.
http://doi.org/10.1063/1.3295259
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8887