Ternary alloy supercell

[pierrehirel]

Ternary alloy supercell

[pierrehirel]

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]

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 — Reply to this email directly, view it on GitHub<https://urldefense.com/v3/__https://github.com/pierrehirel/atomsk/issues/39*issuecomment-1004035287__;Iw!!KGKeukY!jnCVm5uhx84OiTxX5WVlMudzFyAhOAR90BkPRE2w0bl4ZQfg4dLkDu9E-FPDqWXHgFA$>, or unsubscribe<https://urldefense.com/v3/__https://github.com/notifications/unsubscribe-auth/AXCRSJAL2ONRKOUBVASOTLLUUGDGVANCNFSM5K5CDJ2Q__;!!KGKeukY!jnCVm5uhx84OiTxX5WVlMudzFyAhOAR90BkPRE2w0bl4ZQfg4dLkDu9E-FPDbFaneAw$>. Triage notifications on the go with GitHub Mobile for iOS<https://urldefense.com/v3/__https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675__;!!KGKeukY!jnCVm5uhx84OiTxX5WVlMudzFyAhOAR90BkPRE2w0bl4ZQfg4dLkDu9E-FPDr7Nv3b8$> or Android<https://urldefense.com/v3/__https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign*3Dnotification-email*26utm_medium*3Demail*26utm_source*3Dgithub__;JSUlJSU!!KGKeukY!jnCVm5uhx84OiTxX5WVlMudzFyAhOAR90BkPRE2w0bl4ZQfg4dLkDu9E-FPDAstAEwY$>. You are receiving this because you authored the thread.Message ID: ***@***.***>