Dear All,

 

I am studying the local disorder caused in CoGa alloy (B2: CsCl structure) due to ball-milling; it is expected that Ga atoms substitute most of the Co atoms in the Co sublattice after prolonged milling. In order to model this "anti-site" disorder (occupation of Ga atoms on the Co sites) in ATOMS, I am considering to change the occupancies at the corresponding sites as given below:

 

Before ball-milling:

 

site a: occupancy of Ga = 1

site b: occupancy of Co = 1

 

(standard .cif data)

 

After ball-milling (assuming 80% anti-site concentration):