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Re: [lammps-users] Identifying B19 crystal structure
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Re: [lammps-users] Identifying B19 crystal structure

From: Aria Mansouri <aria.mansouri.t@...24...>
Date: Tue, 22 Aug 2017 16:02:31 -0500

There are different ways to look at this. One would to look at your rdf and compare it to an ideal rdf of B19' (D Mutter, P Nielaba - Physical Review B, 2010 - APS). Also, you can compare the angle and lattice parameter of your B19' to the experimental/DFT values.


On Tue, Aug 22, 2017 at 1:38 PM, Fabian Duarte <Fabian.Duarte@...2160...> wrote:

Dear LAMMPS users,

I am currently running a tensile test simulation as part of my MSc thesis and I want to see the changes in phase that are taking place during the deformation of Cu-Zr binary alloy. It has already been reported experimentally that Cu-Zr undergoes a stress induced phase transformation from B2 to B19' crystal structure (so there is a austenite to martensite stress-induced phase transformation).

I want to confirm this in my simulation. I am currently using Ovito, which uses common neighbour analysis to identify crystal structures but it only determines whether the crystal structure is bcc, fcc, hcp or icosahedral. In few words, it cannot identify a B19' crystal structure (martensite) as far as I know.

Does anyone know how to indetify the B19' crystal structure using molecular dynamics? I will appreciate your help.

Kind Regards,


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