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DOE OSTI · 1985832

Calibration of Single-Crystal TATB EOS

Velizhanin, Kirill A.
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Abstract

An equation of state (EOS) for the single-crystal TATB (C 6 H 6 N 6 O 6 , molar mass 258.15 g/mol) is calibrated using the experimental/computational calibration data uploaded to the caldata repository. The thermodynamically complete EOS is given by the Helmholtz free energy as a single-valued almost analytical function of the specific volume and temperature. The cold curve is taken to be of the MACAW form. The vibrational contribution to the Helmholtz free energy is described by a weighted sum of three Debye oscillators in the quasi-harmonic approximation. The calibration data suggests the range of reliable applicability of the EOS from the ambient conditions to temperatures of ∼ 3000 K and pressures of ∼ 50-70 GPa.

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36 MATERIALS SCIENCE37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYEquation of StateTATB

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Velizhanin, Kirill A.. 2023-05-30. Calibration of Single-Crystal TATB EOS. https://doi.org/10.2172/1985832

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