In Silico Study of α-γ Phase Transformation in RDX: Processed Data

Published: 15-07-2019| Version 1 | DOI: 10.17632/7fr59h4978.1
Contributors:
Kartik Josyula,
. Rahul,
Suvranu De

Description

Processed data used to analyze the MD study of α-γ Phase Transformation in RDX. This data is created from statistical averaging of the crystallographic parameters, energy terms of SB potential, and wag angles calculated from atomic positions of various RDX molecules. The raw data for the statistical averaging is obtained from LAMMPS during the MD simulations. The "crysparams_energy.txt" contains the crystallographic parameters and energy terms of SB potential for the entire simulation box containing 144 molecules as a function of pressure and temperature. The "wag_angle.txt" contains the three wag angles of 144 molecules at different temperatures as a function of pressure.

Files