[Wien] [Wien2k Users] Structure Generation of Solid Solution in Wien2k

[Laurence Marks]

To make a solid solution like this you need to generate a supercell
and occupy 60% of the sites with "A", and 40% of the sites with "B".
The supercell needs to be "large enough" for this to represent an
effective random distribution, and you can probably find some
literature on how large this needs to be (or maybe someone can give
relevant references).

On Mon, Dec 21, 2009 at 11:00 PM, Ghosh SUDDHASATTWA
<ssghosh at igcar.gov.in> wrote:
> Dear Wien2k users
> [SuddhasattwaGhosh]
>
> In case the crystal structure of solid solution A0.6B0.4 is available, where
> A and B both occupy equivalent positions, is it possible to generate the
> structure using StructGen in Wien2k.
> How can mixed character of lattice points be handled in Wien2k?
>
> Suddhasattwa Ghosh
>
>
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.