Data Availability for Manuscript "Modeling of Radiation-Induced Defect Recovery in 3C-SiC Under High Field Bias Conditions"
Description
Each *.dat file represents one full MD simulation from LAMMPS. The *.dat file contains 768,000 atoms total, and is iterated for each timestep (thus the size of each file is quite large). Each file is a simulation of a thermal spike, whereby the center of the system is initialized with a particular kinetic energy and a particular distribution (provided by the thermal spike model). Each row represents one atom (with a corresponding "id" unique to that atom). The row contains information on the state of the atom, such at the kinetic energy and the of the x,y,z position. Defects may be characterized multiple ways. The last column is the number of atoms in each voronoi cell. This column is always either 1 or more, and thus the interstitials can be extracted (the second to last column can be used to extract vacancies). We use this approach to calculate the defects at any given position. By writing a routine in Python, it was straightforward to radially bin the system (the center corresponding to the ion track), and count the number of interstitials in each cylindrical volume. By dividing the net defects per bin over the net atoms present in each bin, we extracted the profile of interstitial concentration versus position. Once again normalizing over the average number of defects in the entire system allows us to present the relative disorder versus position. The first timestep for every *.dat file should present the defective system before the thermal spike event. More details are contained in the readme files.
Files
Steps to reproduce
Each *.dat file represents one full MD simulation from LAMMPS. The *.dat file contains 768,000 atoms total, and is iterated for each timestep (thus the size of each file is quite large). Each file is a simulation of a thermal spike, whereby the center of the system is initialized with a particular kinetic energy and a particular distribution (provided by the thermal spike model). Each row represents one atom (with a corresponding "id" unique to that atom). The row contains information on the state of the atom, such at the kinetic energy and the of the x,y,z position. Defects may be characterized multiple ways. The last column is the number of atoms in each voronoi cell. This column is always either 1 or more, and thus the interstitials can be extracted (the second to last column can be used to extract vacancies). We use this approach to calculate the defects at any given position. By writing a routine in Python, it was straightforward to radially bin the system (the center corresponding to the ion track), and count the number of interstitials in each cylindrical volume. By dividing the net defects per bin over the net atoms present in each bin, we extracted the profile of interstitial concentration versus position. Once again normalizing over the average number of defects in the entire system allows us to present the relative disorder versus position. The first timestep for every *.dat file should present the defective system before the thermal spike event. More details are contained in the readme files.