Interfaces between Al2O3 and beta-Ni(1-x)Al(x) alloys: complex structures and Ab initio thermodynamics.
A methodology to study the structural stability of binary alloy/Al2O3 interfaces is developed by expanding the conventional ab initio thermodynamics to include the dependence on alloy composition. Results on beta-Ni(1-x)Al(x)/Al2O3 interfaces predict the existence of two types of stable interfaces. The stable interface at equilibrium with Al-rich or strictly 1:1 alloy contains an Al2-terminated Al2O3 surface and continues with NiAl layers, and the interface at equilibrium with Ni-rich alloy has Al accumulation but continues with a Ni-rich and then NiAl layers. Works of separation for the two interfaces are close to each other.
Feng
Jiwei
J
State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China.
Zhang
Wenqing
W
Jiang
Wan
W
Gu
Hui
H