pierrehirel
commented
2 years ago Dear Sir,
The fcc unit cell counts 4 atoms. In the mode "--create" it is only possible to create a fcc lattice with one or two elements. These two possibilities are defined unambiguously (2 atoms of the first element, 2 atoms of the second).
If you wish to have 3 different elements in an fcc lattice, then this is not defined unambiguously and depends on what you want to do. If you wish to create a unit cell of the fcc lattice with different elements, I suggest that you begin by creating a unit cell with a single element, for example:
atomsk --create fcc 4.01 Ni Ni.xsf
Then, open the file "Ni.xsf" with a text editor and modify the elements. This is rather quick because this file contains only 4 atoms.
However most of the time, ternary alloys are not defined by repeating a unit cell containing the 3 elements, but by random substitution in an fcc lattice. To achieve that, duplicate an fcc lattice, and then use a combination of options "-select random" and "-substitute". Here is a simple example:
atomsk --create fcc 4.02 Ni -duplicate 10 10 10 -select random 40% Ni -substitute Ni Fe -select random 50% Fe -substitute Fe Cr final.cfg
In this example, the final file will contain 60% Ni, 20% Fe and 20% Cr.
I hope these suggestions help you construct your atomic system.
Best regards
Karthik9805
I am trying to create a fcc ternary alloy supercell using Atomsk While It allows me to make binary alloys, the program doesn't allow me to have three or more components? Is there a workaround?
Thanks