Author/Authors :
Molteni، نويسنده , , C. and Francis، نويسنده , , O.P. and Payne، نويسنده , , M.C. and Heine، نويسنده , , V.، نويسنده ,
Abstract :
We present the results of an ab initio simulation of the sliding process at a ∑ = 5 (001) twist grain boundary in germanium. The sliding takes place through a stick-slip mechanism, mediated by rebonding processes. These in turn affect local groups of a few atoms at the boundary interface and are associated with the clearing of gap states. Finally the effects of temperature on the sliding behaviour have been investigated.
Keywords :
Ab initio simulations , sliding , Germanium , Grain boundaries
