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

Published: 15 July 2019| Version 1 | DOI: 10.17632/vgj8b92vyw.1
Contributors:
Kartik Josyula,
. Rahul,
Suvranu De

Description

Raw data from the LAMMPS simulator for the MD study of α-γ Phase Transformation in RDX. The "log.*.data" contains the crystallographic parameters and energy terms of SB potential at various simulation times. Each data file indicates the temperature at which the data is collected. The "thermo_style" command from LAMMPS indicating the format of the data is given below. thermo_style custom step xlo xhi ylo yhi zlo zhi xy yz xz cella cellb cellc vol pxx pyy pzz pxy pyz pxz press temp pe ke f_1 evdwl ecoul ebond eangle edihed eimp elong etail Refer to https://lammps.sandia.gov/doc/thermo_style.html for more details on description of each keyword. Details of "f_1" can be found at https://lammps.sandia.gov/doc/fix_nh.html. The "atom_positions" folder contains 7 subfolders for each temperature from 300 K to 450 K (increments of 25 K) for which the MD simulations were performed. The "atm_pos*.lst" files in these subfolders contains the atomic positions for all molecules at that temperature for the timestep indicated in the file name. The atom coordinates are provided only for the 3 Carbon atoms and 6 Nitrogen atoms of an RDX molecule since these are the only atoms used to calculate the wag angles of the molecule. The atom coordinates are given after including the effect of the atom passing through the periodic boundaries. The format of the atomic position data is given below. Atom ID (1-3024), Molecule ID (1-144), Atom Type (1-3), Atom Charge, "X, Y, Z Atom Coordinates".

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