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

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 14 May 2018 07:23:54 -0400

On Sun, May 13, 2018 at 8:43 AM, 陈璇 <thu_chenxuan@...223...> wrote:
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?

​LAMMPS offers quite a selection of computes, that provide information about the structure and properties of the immediate neighborhood of individual atoms.
i suggest you set up a small test system, that contains all the structural features, you would like to be able to identify and then apply all of those computes and output a dump file with them.
then you can study from the dump file (e.g. through visualization) which of those computes is most suitable for identifying the features you are looking for for your specific systems. whether compute voronoi/atom is a good indicator is difficult to say ​in general.


Thanks in advance.

Sherry Chen
School of Materials Science and Engineering
Tsinghua University
Beijing 100084, P.R.China

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.