I want to know that how many crystal structures made of Fe, Cr and Ni can exist at 750℃. What simulation tool can be used to do this?
Vasp based on Density Function theory?
Lammps based on molecule simulation?
Any suggestion?
you can do it by molecular dynamics simulator(LAMMPS). But you are restricted by the size which will extend to times of nanometers. you can use this potential https://www.ctcms.nist.gov/potentials/system/Cr-Fe-Ni/ and easily build the structure.
To be honest, i don not have a background of Lammps, but i do hear about that it can do some simulation. I checked your link. I have not read through all the content in the web page yet, but i do think they are indeed possible solutions to my problem. Thank you very much!
Never mind, I am working on similar simulations so I would like to help if you have further questions.
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