High-Pressure Neutron Powder Diffraction Study of ε‑CL-20: A Gentler Way to Study Energetic Materials

Sumit Konar*, Steven Hunter, Carole A Morrison, Paul L. Coster, H. E. Maynard-Casely, Jonathan Richardson, William G. Marshall, Annette K. Kleppe, Stewart F. Parker, Colin R Pulham*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

High-pressure studies have been performed on the ε-form of the powerful explosive CL-20. Hydrostatic compression over the pressure range 0–12 GPa has been monitored using synchrotron X-ray powder diffraction. The potential effects of X-ray radiation damage were observed and circumvented through a follow-up compression study over the pressure range 0–7 GPa using neutron powder diffraction. This second study revealed smooth compression behavior, and the absence of any phase transitions. Intermolecular interaction energies as obtained using PIXEL calculations did not show any discontinuity upon the application of pressure. An isothermal equation of state has been determined, and the high-pressure response is supported by dispersion-corrected density functional theory calculations. Inelastic neutron scattering (experimental and simulated) spectra for the ε-form are in excellent agreement.
Original languageEnglish
Pages (from-to)27985−27995
JournalJournal of Physical Chemistry C
Early online date15 Dec 2020
Publication statusE-pub ahead of print - 15 Dec 2020


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