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First‐principles pair potentials across the metal–ceramic interface
Author(s) -
Han Xiaoping,
Zhang Yue,
Xu Huibin
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20024
Subject(s) - ceramic , interface (matter) , ion , metal , materials science , inversion (geology) , chemical physics , atomic physics , chemistry , physics , composite material , metallurgy , geology , organic chemistry , paleontology , capillary number , structural basin , capillary action
Systematic approaches are presented to invert the first‐principle binding energy to obtain the pair potentials across the metal/ceramic interfaces. The conformation characteristics of two virtual interface models suitable for the inversion are summarized: (1) the positions of one kind of ceramic ions stay unchanged, but those of the other change; or, (2) there is no change in the relative positions of the ceramic ions to the metal atoms but the positions of two kinds of ceramic ions are all exchanged each other. As an example, we derive the pair potentials of NiZr 4+ and NiO 2− across the Ni/ZrO 2 interface with this method, which exhibit comparable accuracy to the first‐principle results. This provides direct evidence that the interfacial potentials obtained from this method can reasonably describe the general features of bondings across the metal–ceramic interface. The limitation of this method is also discussed. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 968–973, 2004