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

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.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2006
Accession Number
ADA481324

Entities

People

  • Betsy M. Rice
  • Edward F.C. Byrd
  • Jennifer A. Ciezak

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Agreements
  • Chemistry
  • Crystal Structure
  • Density Functional Theory
  • Diffraction
  • Energetic Materials
  • Explosives
  • Frequency
  • High Pressure
  • Materials
  • Measurement
  • Petn
  • Phase Transformations
  • Raman Spectra
  • Simulations
  • X Rays
  • X-Ray Diffraction

Readers

  • Agricultural Chemistry/Soil Science
  • Computational Modeling and Simulation
  • Materials Science and Engineering.

Technology Areas

  • Quantum Computing