How to calculate the segregation energy?
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summer
How to calculate the segregation energy?
I am trying to calculate the segregation energy of A segregate in the B grain boundary. I spent a lot of time to find the corresponding information, but I failed. I am not sure if the the parameters in the INCAR are the same as those systems without grain boundary. If the parameters are not the same, could you tell me the specifically difference, or where can I find the corresponding information. Thank you very much.
Last edited by summer on Thu Oct 25, 2012 4:41 am, edited 1 time in total.
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support_vasp
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Re: How to calculate the segregation energy?
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