Abstract
A methodology to study the structural stability of binary alloy/ interfaces is developed by expanding the conventional ab initio thermodynamics to include the dependence on alloy composition. Results on interfaces predict the existence of two types of stable interfaces. The stable interface at equilibrium with Al-rich or strictly alloy contains an -terminated 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.
- Received 28 August 2006
DOI:https://doi.org/10.1103/PhysRevLett.97.246102
©2006 American Physical Society