Advances in ab initio thermodynamic studies on metal/oxide interfaces

We provide a brief overview of the advances in ab initio thermodynamic studies on metal/oxide interfaces in this paper. Firstly, the development in interface modeling is briefly outlined. Secondly, the fundamentals of ab initio thermodynamic method are described. Thirdly, ab initio thermodynamic studies on several typical interfaces between alumina and metals including alloys are presented, especially for the interfaces between alpha-Al2O3 and Nb, Ni, Cu, and beta-Ni-1 Al-x(x) alloy. Finally, through analyzing electronic structure, chemical bonding, and adhesion of the interfaces between alpha-Al2O3 and a series of metals, including Al, Ni, Cu, Au, Ag, Rh, Ir, Pd, Pt, Nb, and beta-NiAl, a formally unified model is derived for evaluating the works of separation of the representative aluminum-rich, oxygen-rich, and stoichiometric metal/alpha-Al2O3 interfaces. This model is also expected to be valid for studying other metal/oxide interfaces. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim