Investigation of interfaces in Mg/Nb multilayer thin films Academic Article

abstract

• 2015 Elsevier B.V. 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.

authors

• Arroyave, Raymundo

published proceedings

• COMPUTATIONAL MATERIALS SCIENCE

author list (cited authors)

• Junkaew, A., Ham, B., Zhang, X., & Arroyave, R.

citation count

• 8

complete list of authors

• Junkaew, A||Ham, B||Zhang, X||Arroyave, R

publication date

• January 2015

publisher

• Elsevier  Publisher

published in

• COMPUTATIONAL MATERIALS SCIENCE  Journal

keywords

• Bcc Mg
• DFT Calculations
• Interface
• Metastable
• Mg/Nb Thin Films

Digital Object Identifier (DOI)

• 10.1016/j.commatsci.2015.07.003

start page

• 212

end page

• 225

volume

• 108

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.commatsci.2015.07.003