Order parameters of crystals in LAMMPS

2015-07-20T07:15:16Z (GMT) by Aulia Tegar Wicaksono
<p>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. The command has been adapted for b.c.c crystals in author's doctoral thesis. This document aims to describe the order parameter calculation in detail, including its implementation in LAMMPS for b.c.c and f.c.c crystals</p>