[lammps-users] Quantitative structural analysis-- calculated XRD?

I am wondering if anyone in the community has developed a way to perform a quantitative structural analysis on multiphase metal oxides. I am working on an alumina system that has several possible transition phases. I would like to investigate phase transitions, but I need a way to identify what phases are present locally during dynamics first. Methods like common neighbor analysis and centrosymmetry are not working to identify the subtle differences between phases. I am contemplating writing a script to calculate local XRD as a post processing procedure. Before I set my way on that path I thought I’d ask around for other suggestions or if this has already been implemented. I appreciate any suggestions.


Shawn P Coleman

University of Arkansas
Mechanical Engineering

Long ago (pre-LAMMPS) I wrote routines to compute
structure factors, which were good at distinguishing melt
from solid. As I recall they use the symmetry of the lattice
as an input. So you could probably write something similar
to compute it for different kinds of lattices. As I recall,
it is a short-range calculation, so it could be done as
a compute, if you coded it up.