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

doi:10.1021/acs.jpcc.0c09967

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

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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 language	English
Pages (from-to)	27985−27995
Journal	Journal of Physical Chemistry C
Early online date	15 Dec 2020
DOIs	https://doi.org/10.1021/acs.jpcc.0c09967
Publication status	E-pub ahead of print - 15 Dec 2020

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https://dx.doi.org/10.1021/acs.jpcc.0c09967

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Konar, S., Hunter, S., Morrison, C. A., Coster, P. L., Maynard-Casely, H. E., Richardson, J., Marshall, W. G., Kleppe, A. K., Parker, S. F., & Pulham, C. R. (2020). High-Pressure Neutron Powder Diffraction Study of ε‑CL-20: A Gentler Way to Study Energetic Materials. Journal of Physical Chemistry C, 27985−27995. Advance online publication. https://doi.org/10.1021/acs.jpcc.0c09967

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

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.",

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

year = "2020",

month = dec,

day = "15",

doi = "10.1021/acs.jpcc.0c09967",

language = "English",

pages = "27985−27995",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

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T1 - High-Pressure Neutron Powder Diffraction Study of ε‑CL-20: A Gentler Way to Study Energetic Materials

AU - Konar, Sumit

AU - Hunter, Steven

AU - Morrison, Carole A

AU - Coster, Paul L.

AU - Maynard-Casely, H. E.

AU - Richardson, Jonathan

AU - Marshall, William G.

AU - Kleppe, Annette K.

AU - Parker, Stewart F.

AU - Pulham, Colin R

PY - 2020/12/15

Y1 - 2020/12/15

N2 - 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.

AB - 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.

U2 - 10.1021/acs.jpcc.0c09967

DO - 10.1021/acs.jpcc.0c09967

M3 - Article

SN - 1932-7447

SP - 27985−27995

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

ER -

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

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