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Details on Kanani Mansour:
|RUB Faculty, Institute||Interdisciplinary Centre for Advanced Materials Simulation|
|Type of Project||Package Application|
|International Research Institution||Thomas Young Center, Imperial College London|
|Report||The main goal of the project was to verify the developed tight binding (TB) potential for Fe-C-H system in presence of defects. A density functional theory (DFT) based calculation used as reference. We consider Epsilon carbide system in three senses: a. perfect structure, b. with H and c. whit H and vacancy. The results showed very good agreement between the developed TB potential and DFT results for equal structures. In general, the expected steps in the proposal are achieved very well and confirmed by both ICAMS and TYC institutes. TMS 2015: It was a great and very informative experience particularly on the multiscale simulation and multiphysics phenomena.|