Investigation of interfaces in Mg/Nb multilayer thin films

Abstract A density function theory (DFT) approach was used for understanding the stable and metastable interfacial structures observed experimentally in Mg/Nb multilayer films. Different types of interfaces, including the hcp Mg(0 0 0 1)/bcc Nb(1 1 0), the bcc Mg(1 1 0)/bcc Nb(1 1 0), and the hcp Mg(0 0 0 1)/hcp Nb(0 0 0 1), were investigated. The calculated interfacial energies help rationalize the stabilization of metastable interfaces involving bcc Mg-like arrangements in the experimentally characterized Mg/Nb multilayers. Electronic charge properties of the interfacial slabs are compared to corresponding bulk structures. The metallic bonding present in the thin film models has been explained by electron localized function and density of state analysis.