- Tytuł:
- Theoretical Predictions of Lattice Parameters and Mechanical Properties of Pentaerythritol Tetranitrate under the Temperature and Pressure by Molecular Dynamics Simulations
- Autorzy:
-
Tan, J.J.
Hu, C.
Li, Y.
Ge, N.
Chen, T.
Ji, G. - Powiązania:
- https://bibliotekanauki.pl/articles/1033453.pdf
- Data publikacji:
- 2017-02
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
molecular dynamics
lattice parameter
equation of state
elasticity
mechanical properties - Opis:
- 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.
- Źródło:
-
Acta Physica Polonica A; 2017, 131, 2; 318-323
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł