Exploring the High-Pressure Behavior of PETN: A Combined Quantum Mechanical and Experimental Study
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD
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In an effort to increase the efficiency of the developmental cycle for future munitions and propellants, integration of standard atomistic simulation methods into the research and development process is being aggressively pursued. In many cases, this approach is not feasible due to the neglect of important crystalline forces in the formulations of the simulation methods. However, within high-pressure regimes it has been shown the predictions are in much closer agreement with experiment. This paper describes a combined theoreticalexperimental study to elucidate the highpressure behavior of Pentaerythritol Tetranitrate PETN. The pressure-induced alterations in the Raman frequencies were studied in a compression sequence up to 25 GPa and subsequent decompression to ambient conditions. The observed changes indicated a nonreversible phase transition at 8.0 GPa. High-pressure xray diffraction experiments corroborate the Raman results. Quantum mechanical calculations were performed in an attempt to elucidate the structure of this new material.
- Ammunition and Explosives