Determining ab initio interfacial energetics

Abstract

An efficient ab initio method for determining ideal adhensive energy versus interfacial spacing is introduced. Cleavage, surface, and interfacial energies and strengths can be extracted from this adhesive curve. Results for Mo, Nb, V, and MoSi2 fall accurately on a single, universal curve. This method makes ab initio calculations for ideal interfacial properties tractable, requiring calculations at only four interfacial spacings. © 1992 The American Physical Society.