Ab initio investigations of the interfacial bond of Fe(001)/Al(001)

Density functional theory-based ab initio simulations were performed to investigate the bond strength of an Fe(001)/Al(001) coherent interface, its atomic configuration, oxidation at and mechanical deformation along lateral direction interface. The bcc-type interface exhibited highest in terms work separation, but decreased significantly when oxygen was introduced. fracture bare initiated Al matrix under tensile loading, whereas that oxidized began because deteriorated high between Fe atoms. Additionally, investigated different biaxial strains understand effect residual stress generated during joining process Fe(001)/Al(001). Based on our findings, does not impact strength.