First-principles study of the Al(001)-Al3Nb(001) interfacial properties

• Published in: Surface science 2017-03, Vol.657, p.104-110
• Main Authors: Ding, Yanhong, Xu, Rui
• Format: Article
• Language: English
• Subjects: Density functional calculations (DFT); Partial density of states (PDOS)
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2016.12.001

The adhesion, interfacial energy and bonding on fcc-Al(001)/D022-Al3Nb(001) interface were investigated using density functional calculations. Considering different terminations of Al3Nb(001) (Al+Nb-terminated and Al-terminated) and stacking sites (top-, bridge- and center-sites), six Al(001)/Al3Nb(001) models were calculated. For the models with same stacking site, Al+Nb-terminated model has larger work of adhesion (Wad) than the Al-terminated one. For the models with same termination, the work of adhesion increases, and the interface energy decreases as the order of center-sited, bridge-sited and top-sited. Al+Nb-terminated-center-sited and Al-terminated-center-sited models are more stable among six models. The interfacial bonding was discussed with analysis of valence electron density distribution and partial density of states (PDOS). The bonding is mainly contributed from Al-Nb covalent bonds and Al-Al metallic interactions. •The Al(001) slabs and Al3Nb(001) slabs converge well when the slab thickness (N) is more than seven atomic layers, indicating that they can exhibit bulk-like interior feature.•For the same stacking site, the Al+Nb-terminated models have larger work of adhesion, and more stable than Al-terminated models; for the same termination, the center-, bridge- and top site-stacked models have an increasing work of adhesion, decreasing interface energy, and a decreasing stability.