Need to identify the crystal phases (FCC, BCC, ...)

OVITO General questions
1

Hi,

I am attempting to construct a high-entropy alloy and relax it using Density Functional Theory (DFT), followed by the identification of phases (FCC, BCC, HCP,…etc) formed in the crystal. I am utilizing the common neighbor analysis feature in OVITO for this purpose. However, the issue I am facing is that OVITO cannot identify intermetallic phases, such as lave, omega, etc.

Is there any way to identify intermetallic phases using OVITO or any other software?

Thank you,
Regards

2

Hi,

I’m afraid there currently is no automatic solution to do that in OVITO. The Polyhedral Template Matching modifier can detect a couple of binary ordering types.

1 Like
3

Thank you for your reply, unfortunately, PTM is incapable of identifying the sigma, lave, … faces
are there any other methods or tools that I can use for that purpose?