Obtaining of isothermal characteristics and equation of state parameters for petn by the methods of reaction molecular dynamics and themodynamics

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Abstract

The isothermal compression of an unreacting pentaerythritol tetranitrate (PETN) single crystal has been investigated using molecular dynamics (MD) method in the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) software package with the reactive force field (ReaxFF) in the pressure range up to 30 GPa. The values of the compression modulus coefficient K0=9.6 GPa and the derivative of the compression modulus K0 with respect to pressure K0'=8.0 were obtained based on MD simulation. These values can be used as parameters of the 3rd order Birch–Murnaghan thermal equation. The coefficients of the equation of state (EoS) in the Mie–Gruneisen form were fitted based on the obtained isotherms and experimental data. The authors used the method for determination the isochoric-isothermal potential of solids in the form of Einstein’s quasi-harmonic approximation. The obtained EoS can be used to simulate the thermophysical properties of matter including those under static and shock-wave compression. Verification of the results showed good agreement with the experimental data in a wide range of pressure and temperature changes including at the shock Hugoniot.

About the authors

Sergey A. Gubin

National Research Nuclear University MEPhI

Author for correspondence.
Email: gubin_sa@mail.ru

(b. 1945) — Doctor of Science in physics and mathematics, professor, head of department

Russian Federation, 31 Kashirskoe Sh., Moscow 115409

Sandra A. Kozlova

National Research Nuclear University MEPhI; National Research Center “Kurchatov Institute”

Email: sandra969@yandex.ru

(b. 1992) — engineer, National Research Center “Kurchatov Institute”; engineer, National Research Nuclear University MEPhI

Russian Federation, 31 Kashirskoe Sh., Moscow 115409; 1 Kurchatov Sq., Moscow 123098

Irina V. Maklashova

National Research Nuclear University MEPhI

Email: ivmaklashova@mephi.ru

(b. 1975) — senior lecturer

Russian Federation, 31 Kashirskoe Sh., Moscow 115409

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