Order parameters of crystals in LAMMPS [dataset]

Aulia Tegar Wicaksono
2015 Figshare  
To identify atoms in a bicrystal cell based on the grain to which they belong, LAMMPS is equipped with a feature called order parameters, i.e. the fix orient/fcc command [1]. The command has been adapted for b.c.c crystals in my thesis. This document aims to describe the order parameter calculation in detail, including its implementation in LAMMPS for b.
doi:10.6084/m9.figshare.1488628.v1 fatcat:mpweyn7h5nfddal7t7g767ru5y