Simulations of Defect and Diffusion Properties in the Interstitial Cu-c Solid Solutions

HRSEM analyses of copper/graphite interfaces are presented, showing a narrow solid solution zone. Atomistic simulations in the framework of the Generalized Simulated Annealing approach lead to very reasonable relaxed geometries around carbon interstitials and vacancy complexes of a Cu host, and for a Cu/graphite interface. Embedded Cluster Density Functional results indicate a charge transfer of ~1 e to carbon, mostly from the first neighbor shell, in all relaxed environments studied.