First-principles study of mechanical properties of alumina-copper nano-coating interfaces

Abstract

Mechanical properties of alumina-copper nano-coating interfaces have been studied by the first-principles calculations. We have applied the rigid-type first-principles tensile tests for O-rich (O-terminated) and stoichiometric (Al-terminated) interfaces and for back Cu1st-Cu2nd interlayers. The O-terminated interface is twice as strong as the Cu 1st-Cu2nd interlayer whereas the Alterminated interface is twice as weak as the Cu1st-Cu2nd interlayer. We have performed the fitting of interlayer potentials by universal binding-energy relation (UBER). The interlayer potential of the Cu-Al interface is well reproduced by UBER in whole region, although those of Cu-O interface and Cu 1st-Cu2nd interlayer are partially reproduced. Show more