Theoretical prediction of impurity effects on the internally oxidized metal/oxide interface: the case study of S on Cu/Al2O3.
Phys Chem Chem Phys
; 14(31): 11178-84, 2012 Aug 21.
Article
em En
| MEDLINE
| ID: mdl-22782119
ABSTRACT
A detrimental sulfur effect on adhesion is known for iron- and nickel-oxide interfaces, but has never been reported on copper-oxide interfaces. Here we present a first-principles based study on the effects of temperature, interfacial stoichiometry, Al activity, and S segregation on the internally oxidized Cu/α-Al(2)O(3) interface. The calculated "interfacial phase diagram" for temperatures of interest suggests that the equilibrium interface structure is near the transition between Al-rich and stoichiometric phases. The Al-rich type interface is significantly stronger than the stoichiometric counterpart. The S effect on the Cu/α-Al(2)O(3) interface is obvious S strongly segregates to both types of interface, degrades the adhesion (by â¼65%) and also reduces the size stability of alumina particles in Cu.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article