ADPs in case of Alloys

[Divyansh Gautam]

Hi All,

I am working on noble metal-based alloys, and refining the PDF data from Alloy nanoparticles. For instance, AuPt system, I am getting a better fit when I take two different variable of ADP of Pt and Au, even if I start with the same initial guess for both the elements. I think practically it makes sense however, I am seeking the validation from this email. There are some literature which assume same Uiso for both the elements in an alloy which is also a concern of question.

Moreover, i would like to extend my question, that can you provide me some insights on U12, U13 and U23, when to use them and when not to? Any relevant literature would be helpful.

Thanks

Divyansh