First-principles calculations of the ideal cleavage energy of bulk niobium(111)/alpha-alumina(0001) interfaces

Authors
Batirev, IG Alavi, A Finnis, MW Deutsch, T
Citation
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
Citations number
27
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
82
Issue
7
Year of publication
1999
Pages
1510 - 1513
Database
ISI
SICI code
0031-9007(19990215)82:7<1510:FCOTIC>2.0.ZU;2-#
Abstract
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].