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random alloy
Posted: Wed Jul 27, 2011 9:57 am
by mathdu
Hi,
Is it possible to deal with random alloy in abinit? If possible, please give me an example of fcc/bcc binary alloy (any materials) input file for 50-50 concentrations.
thanks in advanced.
Moshiour
Re: random alloy
Posted: Wed Jul 27, 2011 4:56 pm
by Boris
Hi
To model a random alloy, you just need to build a special quasirandom structure with 50/50 concentrations and run it with abinit.
Re: random alloy
Posted: Wed Jul 27, 2011 7:28 pm
by mathdu
Dear Boris,
Thanks a lot. I would like to see an example for exact format of input file using SQS.
Thanks in advanced,
Moshiour
Re: random alloy
Posted: Wed Jul 27, 2011 8:37 pm
by Boris
Generating the SQS is independent of abinit.
You need to use another software for that. It will provide you with the atomic positions, cell parameters and primitive vectors. Then you just use a regular input file from abinit using these atomic positions, cell parameters and primitive vectors.
Using abinit for SQS is no different than any other structure. Generating the SQS is the most difficult part.