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High-pressure neutron powder diffraction study of ε-CL-20: A gentler way to study energetic materials

DOI: 10.1021/acs.jpcc.0c09967 DOI Help

Authors: Sumit Konar (The University of Edinburgh) , Steven Hunter (The University of Edinburgh) , Carole A. Morrison (University of Edinburgh) , Paul L. Coster (The University of Edinburgh) , Helen Maynard-Casely (The University of Edinburgh) , Jonathan G. Richardson (The University of Edinburgh) , William G. Marshall (ISIS Neutron and Muon Facility) , Annette Kleppe (Diamond Light Source) , Stewart F. Parker (ISIS Neutron and Muon Facility) , Colin R. Pulham (The University of Edinburgh)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry C

State: Published (Approved)
Published: December 2020
Diamond Proposal Number(s): 4631 , 6707

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.

Journal Keywords: X-rays; Lattices; Compression; Physical and chemical processes; Phase transitions

Diamond Keywords: Energetic Materials (EM)

Subject Areas: Chemistry, Physics, Materials

Instruments: I15-Extreme Conditions

Other Facilities: ISIS

Added On: 18/12/2020 09:50

Discipline Tags:

Physical Chemistry Chemistry Materials Science Organic Chemistry

Technical Tags:

Diffraction X-ray Powder Diffraction