CLUSTER-SIMULATED DISLOCATION CORE: MOTION AND TRAP FOR IMPURITY ATOMS

Abstract

The electronic structures of a cluster-simulated edge dislocation core in bcc iron were computed using the discrete variational method of density functional theory Energy calculations show that the iron lattice and the impurity atoms trapped in the core have resistance to the dislocation motion. The ubiquitous P -embrittlement of iron can be explained electronically.