Accession Number : ADA481324


Title :   Exploring the High-Pressure Behavior of PETN: A Combined Quantum Mechanical and Experimental Study


Descriptive Note : Conference paper


Corporate Author : ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD


Personal Author(s) : Ciezak, Jennifer A ; Byrd, Edward F ; Rice, Betsy M


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a481324.pdf


Report Date : Nov 2006


Pagination or Media Count : 20


Abstract : 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 theoretical/experimental 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.


Descriptors :   *PHASE TRANSFORMATIONS , *HIGH PRESSURE , *PETN , COMPRESSION , SIMULATION , DENSITY , DECOMPRESSION , VAN DER WAALS FORCES , HYDROSTATIC PRESSURE , POLYCRYSTALLINE , RAMAN SPECTRA , EXPERIMENTAL DATA , SYMPOSIA , PREDICTIONS


Subject Categories : Ammunition and Explosives
      Crystallography


Distribution Statement : APPROVED FOR PUBLIC RELEASE