Bond formation at the Ni/ZrO2 interface -: art. no. 075401

被引：65

作者：

Beltrán, JI ^{[1
]}

Gallego, S ^{[1
]}

Cerdá, J ^{[1
]}

Moya, JS ^{[1
]}

Muñoz, MC ^{[1
]}

机构：

[1] CSIC, Inst Ciencia Mat Madrid, E-28049 Madrid, Spain

来源：

PHYSICAL REVIEW B | 2003年 / 68卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.68.075401

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report on the formation of strong chemical bonds at the Ni(100)/cubic-ZrO2(100) polar interfaces. Ab initio density functional theory calculations demonstrate that both Zr/Ni and O/Ni junctions are energetically stable, and predict that two different interactions determine the interface adhesion. Our results reveal that O-Ni ionic bonds are formed by Ni electron donation, while the Zr-Ni bonds show a mixed character with ionic and electron hybridization contributions.

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页数：5

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共 27 条

[1]

AFFEEFY HY, NIST CHEM WEBBOOK NI, V69

[2] First-principles calculations of the ideal cleavage energy of bulk niobium(111)/α-alumina(0001) interfaces [J].

Batirev, IG ;

Alavi, A ;

Finnis, MW ;

Deutsch, T .

PHYSICAL REVIEW LETTERS, 1999, 82 (07) :1510-1513

[3] Equilibrium and adhesion of Nb/sapphire: The effect of oxygen partial pressure [J].

Batyrev, IG ;

Alavi, A ;

Finnis, MW .

PHYSICAL REVIEW B, 2000, 62 (07) :4698-4706

[4] Variations in the nature of metal adsorption on ultrathin Al2O3 films [J].

Bogicevic, A ;

Jennison, DR .

PHYSICAL REVIEW LETTERS, 1999, 82 (20) :4050-4053

[5] Low temperature complete combustion of dilute methane over Mn-doped ZrO2 catalysts:: factors influencing the reactivity of lattice oxygen and methane combustion activity of the catalyst [J].

Choudhary, VR ;

Uphade, BS ;

Pataskar, SG .

APPLIED CATALYSIS A-GENERAL, 2002, 227 (1-2) :29-41

[6] Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles [J].

Christensen, A ;

Carter, EA .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (13) :5816-5831

[7] Theoretical evaluation of zirconia and hafnia as gate oxides for Si microelectronics [J].

Fiorentini, V ;

Gulleri, G .

PHYSICAL REVIEW LETTERS, 2002, 89 (26) :266101/1-266101/4

[8] ELECTRONIC-STRUCTURE AT ZIRCONIA NICKEL AND ZIRCONIA NICKEL-OXIDE INTERFACES [J].

HAREL, S ;

MARIOT, JM ;

HAGUE, CF .

SURFACE SCIENCE, 1992, 269 (1 -3 pt B) :1167-1172

[9] Importance of open-shell effects in adhesion at metal-ceramic interfaces [J].

Jarvis, EA ;

Carter, EA .

PHYSICAL REVIEW B, 2002, 66 (10) :1001031-1001034

[10] First-principles calculations to describe zirconia pseudopolymorphs [J].

Jomard, G ;

Petit, T ;

Pasturel, A ;

Magaud, L ;

Kresse, G ;

Hafner, J .

PHYSICAL REVIEW B, 1999, 59 (06) :4044-4052