Interface relaxations in epitaxial NiAl intermetallics

Abstract

Computer simulations using molecular statics and dynamics techniques, and employing the embedded atom method were utilized to study interfacial relaxations in NiAl intermetallics. The interface structure revealed anomolous atomic relaxations, which cannot be predicted from continuum elasticity. It was also observed that the coherency between NiAl and AlX (where X is a group V element) substrates substantially changes the strain perpendicular to the interface. These strains cannot be explained by linear elasticity. Surface relaxations were consistent with reported values.