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Interfaces between Al2O3 and beta-Ni(1-x)Al(x) alloys: complex structures and Ab initio thermodynamics
Jiwei Feng1, Wenqing Zhang, Wan Jiang
1State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China.
Abstract:
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.
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