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Advances in ab initio thermodynamic studies on metal/oxide interfaces
Author(s) -
Li Hongtao,
Zhang Wenqing,
Smith John R.
Publication year - 2011
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201000089
Subject(s) - ab initio , nial , oxide , materials science , alloy , ab initio quantum chemistry methods , metal , thermodynamics , stoichiometry , transition metal , electronic structure , chemical bond , aluminium , computational chemistry , chemistry , intermetallic , metallurgy , molecule , catalysis , physics , biochemistry , organic chemistry
Abstract 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 α‐Al 2 O 3 and Nb, Ni, Cu, and β‐Ni 1− x Al x alloy. Finally, through analyzing electronic structure, chemical bonding, and adhesion of the interfaces between α‐Al 2 O 3 and a series of metals, including Al, Ni, Cu, Au, Ag, Rh, Ir, Pd, Pt, Nb, and β‐NiAl, a formally unified model is derived for evaluating the works of separation of the representative aluminum‐rich, oxygen‐rich, and stoichiometric metal/α‐Al 2 O 3 interfaces. This model is also expected to be valid for studying other metal/oxide interfaces.