Study of variation of activation energy barrier with grain boundary misorientations associated with dislocation nucleation from different grain boundaries in Ni

The present work is an attempt to reveal the relationship between grain boundary crystallography and properties with focus on dislocation nucleation under uniaxial tensile loading in face centred cubic Ni. Using atomistic simulations and nudged elastic band method, this work reports the kinetic activation parameters associated with dislocation nucleation from 388 grain boundaries in Ni. The results reveal that energy barrier at zero stress is...