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[lammps-users] can compute Voronoi/atom occupation help locate antisite defects?
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[lammps-users] can compute Voronoi/atom occupation help locate antisite defects?


From: 陈璇 <thu_chenxuan@...223...>
Date: Sun, 13 May 2018 20:43:48 +0800 (CST)

Hi everyone,
I'm using the 'compute Voronoi/atom occupation' command to locate interstitial atoms and vacancies, and I've successfully applied it in a simple metal system, e.g. Fe, Cu, etc. However, I'm wondering if lammps can locate antisite defects (for example, in a Fe-Ni binary alloy, a Ni atom takes the place of a Fe atom). If it can help, what command should I use?
Thanks in advance.
Sherry


--
Sherry Chen
School of Materials Science and Engineering
Tsinghua University
Beijing 100084, P.R.China
E-mail:thu_chenxuan@...223...
Tel:+8618515280839