Mechanical, thermodynamic, and electronic studies on the Al3V/Al interface based on the density functional theory

In this paper, density functional theory was employed to study the mechanical and thermodynamic, and electronic properties of the Al3V/Al interface. The rigid method indicated the interface with the stacking style of ABab or ABCabc has the largest interface strength and adhesion work, and the Al3V(001)/Al(001) interface has the largest tensile stress (19.283GPa). In the relaxation method, it has been proved that the interface systems prone to break at Al side, and the Al3V(110)/Al(110) interface system has the largest tensile stress (11.304 GPa). Moreover, differential charge density, electron localization function, and partial density of states demonstrated the metallic and covalent bonds were formed by s-p or s-p-d hybrid orbitals at the interface. These interfaces are proved to be plastic in <110>, <-110>, and <11-2> direction, respectively. And these three strongest interfaces can enhance the strength of the alloy with good plasticity.

Automated summary

In this study, density functional theory was used to investigate the mechanical, thermodynamic, and electronic properties of the Al3V/Al interface. The results showed that the interface strength varied with different stacking styles and tensile directions, with Al3V(001)/Al(001) and Al3V(110)/Al(110) having the highest interface strength. Electronic properties revealed the formation of metallic and covalent bonds at the interface.