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


From: Fabian Duarte <Fabian.Duarte@...2160...>
Date: Tue, 22 Aug 2017 18:38:27 +0000

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,

Fabian