Theoretical Predictions of Lattice Parameters and Mechanical Properties of Pentaerythritol Tetranitrate under the Temperature and Pressure by Molecular Dynamics Simulations

• Authors: J.J. Tan , C. Hu , Y. Li , N. Ge , T. Chen , G. Ji
• Languages of publication: EN

Abstracts

EN

Molecular dynamics simulations with condensed-phase optimized molecular potentials for atomistic simulation studies force field are performed to investigate the structure, equation of state, and mechanical properties of high energetic material pentaerythritol tetranitrate. The equilibrium structural parameters, pressure-volume relationship and elastic constants at ambient conditions agree excellently with experiments. In addition, fitting the pressure-volume data to the Birch-Murnaghan or Murnaghan equation of state, the bulk modulus B₀ and its first pressure derivative B'₀ are obtained. Moreover, the elastic constants are calculated in the pressure range of 0-10 GPa at room temperature and in the temperature range of 200-400 K at the standard pressure, respectively. By the Voigt-Reuss-Hill approximation, the mechanical properties such as bulk modulus B, shear modulus G, and the Young modulus E are also obtained successfully. The predicted physical properties under temperature and pressure can provide powerful guidelines for the engineering application and further experimental investigations.

Keywords

EN

molecular dynamics; lattice parameter; equation of state; elasticity; mechanical properties

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 131
• Issue: 2
• Pages: 318-323

Dates

published

2017-02

received

2016-03-16

(unknown)

2017-01-17

Contributors

author

J.J. Tan

• State Key Laboratory Breeding Base of Nuclear Resources and Environment, East China University of Technology, Nanchang, 330013, China
• College of Science, East China University of Technology, Nanchang, 330013, China
• Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621900, China

author

C. Hu

• College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, 400047, China

author

Y. Li

• College of Science, East China University of Technology, Nanchang, 330013, China

author

N. Ge

• Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621900, China

author

T. Chen

• College of Science, East China University of Technology, Nanchang, 330013, China

author

G. Ji

• Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621900, China

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Identifiers

DOI

10.12693/APhysPolA.131.318