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I15-Extreme Conditions	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 , Helen Maynard-Casely , Jonathan G. Richardson , William G. Marshall , Annette Kleppe , Stewart F. Parker , Colin R. Pulham The Journal Of Physical Chemistry C DOI: 10.1021/acs.jpcc.0c09967 Diamond Proposal Number(s): [4631, 6707] Show Abstract ▼ Abstract: 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.	Dec 2020

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