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

Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Dienstag, 29. Dezember 2009 19:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k Alloys are nowadays studied by the so-called cluster expansion, where the cluster

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

[wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Dienstag, 29. Dezember 2009 19:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k Alloys are nowadays

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

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?

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

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