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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
Location London, England
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.
Cooperation Partner www.thomasyoungcentre.org

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