how to change lattice parameter of the substituting material?

[pierrehirel]

how to change lattice parameter of the substituting material?

[pierrehirel]

Dear Sir,

I am not sure what you mean by "the lattice constant of substitutional Al". I agree that in a Ti lattice, if one Ti atom is replaced by an Al atom, then it will have different bond length, however it will not be equal to the lattice parameter of bulk Al.

Atomsk is not a tool to modify the bond lengths locally, or define a bond length for each atom. This requires knowledge of the local interactions between atoms. What I suggest is generating the Ti polycrystal, then substitute some atoms with Al, and run a DFT or molecular dynamics simulation with that system. Only the simulation integrating the correct physics can produce the correct bond length.

Best regards

[pierrehirel]

Without further answer for over a month I close this issue.

[debopriyo-git]

Respected sir, Your address to the issue just allowed me to explore more options and thanks to you, I found a way to approach the aforesaid issue that I raised. Once again thanks for the help sir.much respect!!! Debopriyo

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On Mon 24 Feb, 2020, 14:40 Pierre Hirel, ***@***.***> wrote: Without further answer for over a month I close this issue. — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#18?email_source=notifications&email_token=ANHUK7ARH6WDA24HNPAXVYTREOFJZA5CNFSM4KKC5RY2YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEMXCGXI#issuecomment-590226269>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ANHUK7GK4U6MT2PWVMRQ5F3REOFJZANCNFSM4KKC5RYQ> .