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


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,


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.

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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?