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Ternary alloy supercell #39
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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:
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:
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 |
Thanks for your response. It was useful
Best Regards,
Karthik
…________________________________
From: Pierre Hirel ***@***.***>
Sent: Monday, January 3, 2022 6:39 AM
To: pierrehirel/atomsk
Cc: Karthik9805; Author
Subject: Re: [pierrehirel/atomsk] Ternary alloy supercell (Issue #39)
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
—
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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
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