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Author Topic: Grain boundary energy calculation  (Read 2751 times)

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Offline zml90h

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Grain boundary energy calculation
« on: December 12, 2013, 12:57 »
Dear all,

Does anyone know that if grain boundary energy can be calculated by ATK?

Please tell me the answer and thank you for your help.
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Offline Anders Blom

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Re: Grain boundary energy calculation
« Reply #1 on: December 13, 2013, 09:09 »
The definition of "grain boundary energy" is not clear. You can simulate grain boundaries in ATK, and you can also compute the cohesive energy of a grain boundary, in the usual way in DFT.
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