Equations of state for the α and γ polymorphs of cyclotrimethylene trinitramine

Cawkwell, M. J.; Luscher, D. J.; Addessio, F. L.; Ramos, K. J.

doi:10.1063/1.4948673

Title: Equations of state for the α and γ polymorphs of cyclotrimethylene trinitramine

Journal Article · Fri May 13 00:00:00 EDT 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4948673· OSTI ID:1498045

Cawkwell, M. J. ^[1]; Luscher, D. J. ^[1]; Addessio, F. L. ^[1]; Ramos, K. J. ^[2]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Weapons Experiments Division

Equations of state for the $$α$$ and $$γ$$ polymorphs of the energetic molecular crystal cyclotrimethylene trinitramine (RDX) have been developed from their Helmholtz free energies. In this work, the ion motion contribution to the Helmholtz free energy is represented by Debye models with density-dependent Debye temperatures that are parameterized to vibrational densities of states computed from dispersion-corrected density functional theory. By separating the vibrational density of states into low frequency modes of mainly lattice phonon character and high frequency modes of intramolecular character we were able to significantly improve the description of the heat capacity at low temperatures and the thermal contribution to the pressure. The ion motion contribution to the Helmholtz free energy of the high pressure $$γ$$ polymorph was constructed from that of the a polymorph to reproduce the temperature-independent transformation pressure seen experimentally. The static lattice energies for both polymorphs were constructed to reproduce published isothermal compression data. The equations of state have been applied to the prediction of the path of the principal Hugoniot in the equilibrium phase diagram.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1498045

Alternate ID(s):: OSTI ID: 1421099

Report Number(s):: LA-UR-16-20675

Journal Information:: Journal of Applied Physics, Vol. 119, Issue 18; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters Manner, Virginia W.; Cawkwell, Marc J.; Kober, Edward M. Chemical Science, Vol. 9, Issue 15 https://doi.org/10.1039/c8sc00903a	journal	January 2018

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