Simulation of electron transport across charged grain boundaries

Abstract

The I–V (current density-electric field) characteristics of low-angle grain boundaries consisting of periodic arrays of charged dislocations are computed using a quasiclassical molecular dynamics approach. Below a critical value of the grain boundary misorientation, the computed I–V characteristics are linear whereas above they are nonlinear. The degree of nonlinearity and the voltage onset of nonlinearity are found to be dependent on the grain boundary misorientation.