Ig. Batirev et al., First-principles calculations of the ideal cleavage energy of bulk niobium(111)/alpha-alumina(0001) interfaces, PHYS REV L, 82(7), 1999, pp. 1510-1513
We report nb initio calculations of the work of adhesion for O- and Al-term
inated Nb(111)/alpha-alumina(0001) interfaces. Strong ionic bonds formed by
Nb4d --> O2p electron donation account for the high adhesive strength of O
-terminated interfaces. However, cleavage preferentially occurs between met
al atoms at both O- and Al-terminated interfaces, and their adhesion has bo
th covalent and ionic character. [S0031-9007(99)08432-X].