X-ray

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1

Hi sir
i have an output as log or data file from lammps and want to see existing phases in the bulk. is there any method like x-ray(and maybe exactly x-ray)in lammps to detect the phases?
Sincerely

2

Hi sir
i have an output as log or data file from lammps and want to see existing phases in the bulk. is there any method like x-ray(and maybe exactly x-ray)in lammps to detect the phases?

you can compute structure factors from the coordinates
in a dump file in post processing.

axel.

3

There are also a handful of computes which analyze the
local neighborhood of each atom and generate info
which can be dumped. E.g. compute cna/atom and
compute centro/atom and compute ackland/atom.

Steve

4

I am in the process of writing a compute that will be capable of calculating 2-theta XRD data. I have also had the issue of determining complex phases from atomic positions.

In my particular case, I’m looking at transition alumina phases that I can not distinguish based on cna or rdf because their differences are subtle with unit cells spanning 150+ atoms. I have a preliminary code that has generated XRD data from dump files. Based on the preliminary results, I am able to distinguish the phases.

If anyone has suggestions of other means to distinguish subtle phase differences please let me know. I like the idea of XRD so I compare my simulation geometry directly with experimental results.

Shawn P Coleman

University of Arkansas
Mechanical Engineering