QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zml90h on December 12, 2013, 12:57

Title: Grain boundary energy calculation
Post by: zml90h 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.

Title: Re: Grain boundary energy calculation
Post by: Anders Blom 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.