Minimum-weight matching CSP to study disordered structure

OVITO General questions
1

Hello,

I am working on DFT simulation of a immiscible binary alloys. In certain cases I found a disordered structure. I want to quantify the disorderedness. In this regard your Minimum-weight matching CSP is very useful for me.

Although I started with BCC and FCC structure, during deformation of the unstable high-energy structure, the final structure is partly changing , FCC to BCC, or BCC to others, as per common neighbour analysis of Ovito.

So, my question is how many atoms should I select as nearest neighbours ? Kindly help me. I will send you more details required.

Thanking you,

Yours sincerely,

Krishnendu

2

I found a way to proceed. I did common neighbor analysis (CNA) of the structure. The phase that is maximum in volume fraction, I selected that to be the guiding in selecting the number of nearest neighbors for CSP analysis. In my work all of them had BCC as the largest phase fraction. In one instance it was BCC 37.5 , others 37.5, HCP 25 %. So, I took 8 nearest neighbors to determine CSP. Kindly let me know if the procedure is appropriate or not. Thank you.