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Topics - nadeemqasr

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Scripts, Tutorials and Applications / how to calculate Na diffusion coefficient in Si bulk
« on: December 18, 2015, 15:01 »
I am very new user to ATK and especially beginner to DFT studies. Could anyone please suggest me tutorial or example to calculate the diffusion coefficient for a case when Na ion diffuses into Sn bulk crystal structure? I have heard about NEB method and MD simulation but not know how to do that. Any response will be appreciated.

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