Atomistic simulation and density functional analysis of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces

Chang Xin Guo; Donald E. Ellis; Vinayak P. Dravid; Luke Brewer

Atomistic simulation and density functional analysis of Ni(111)-ZrO₂(100)(Cubic) and NiO(111)-Ni(111)-ZrO₂(100)(Cubic) interfaces

Chang Xin Guo^*, Donald E. Ellis, Vinayak P. Dravid, Luke Brewer

^*Corresponding author for this work

Research output: Contribution to journal › Conference article › peer-review

5 Scopus citations

Abstract

The atomic arrangement and electronic structure in the vicinity of Ni(111)-ZrO₂(100)(Cubic) and NiO(111)-NiO(111)-Ni(111)-ZrO₂(100)(Cubic) interfaces have been studied by atomistic simulation and by first-principles Density Functional theory. "Depth Profiling" is carred out in both methodologies, to determine modifications of cohesive energy and electron distribution of atomic layers from the interface plane. The energy profiling results show the interface consists of only a few atomic layers. Simulation results and electron density analyses are in good agreement with High Resolution Spatially Resolved Electron Microscopy data.

Original language	English (US)
Pages (from-to)	AA4.5.1-AA4.5.6
Journal	Materials Research Society Symposium - Proceedings
Volume	654
State	Published - 2001
Event	Structure Property Relationships of Oxide Surfaces and Interfaces - Boston, MA, United States Duration: Nov 27 2000 → Nov 29 2000

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Cite this

@article{894c984a98c54b0aa7c3161056012f20,

title = "Atomistic simulation and density functional analysis of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces",

abstract = "The atomic arrangement and electronic structure in the vicinity of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces have been studied by atomistic simulation and by first-principles Density Functional theory. {"}Depth Profiling{"} is carred out in both methodologies, to determine modifications of cohesive energy and electron distribution of atomic layers from the interface plane. The energy profiling results show the interface consists of only a few atomic layers. Simulation results and electron density analyses are in good agreement with High Resolution Spatially Resolved Electron Microscopy data.",

author = "Guo, {Chang Xin} and Ellis, {Donald E.} and Dravid, {Vinayak P.} and Luke Brewer",

note = "Funding Information: This work was supported in part by the U.S. Dept. of Energy, Grant No. DE-FG02-84ER45097 and by the National Science Foundation through the MRSEC program at Northwestern University{\textquoteright}s Materials Research Center, Grant No. DMR-9632472 and through Grant No. DMR-9974013. We thank J. D. Gale for making available to us the program GULP.; Structure Property Relationships of Oxide Surfaces and Interfaces ; Conference date: 27-11-2000 Through 29-11-2000",

year = "2001",

language = "English (US)",

volume = "654",

pages = "AA4.5.1--AA4.5.6",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

publisher = "Materials Research Society",

}

Atomistic simulation and density functional analysis of Ni(111)-ZrO₂(100)(Cubic) and NiO(111)-Ni(111)-ZrO₂(100)(Cubic) interfaces. / Guo, Chang Xin; Ellis, Donald E.; Dravid, Vinayak P.; Brewer, Luke.

In: Materials Research Society Symposium - Proceedings, Vol. 654, 2001, p. AA4.5.1-AA4.5.6.

Research output: Contribution to journal › Conference article › peer-review

TY - JOUR

T1 - Atomistic simulation and density functional analysis of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces

AU - Guo, Chang Xin

AU - Ellis, Donald E.

AU - Dravid, Vinayak P.

AU - Brewer, Luke

N1 - Funding Information: This work was supported in part by the U.S. Dept. of Energy, Grant No. DE-FG02-84ER45097 and by the National Science Foundation through the MRSEC program at Northwestern University’s Materials Research Center, Grant No. DMR-9632472 and through Grant No. DMR-9974013. We thank J. D. Gale for making available to us the program GULP.

PY - 2001

Y1 - 2001

N2 - The atomic arrangement and electronic structure in the vicinity of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces have been studied by atomistic simulation and by first-principles Density Functional theory. "Depth Profiling" is carred out in both methodologies, to determine modifications of cohesive energy and electron distribution of atomic layers from the interface plane. The energy profiling results show the interface consists of only a few atomic layers. Simulation results and electron density analyses are in good agreement with High Resolution Spatially Resolved Electron Microscopy data.

AB - The atomic arrangement and electronic structure in the vicinity of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces have been studied by atomistic simulation and by first-principles Density Functional theory. "Depth Profiling" is carred out in both methodologies, to determine modifications of cohesive energy and electron distribution of atomic layers from the interface plane. The energy profiling results show the interface consists of only a few atomic layers. Simulation results and electron density analyses are in good agreement with High Resolution Spatially Resolved Electron Microscopy data.

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UR - http://www.scopus.com/inward/citedby.url?scp=0035557805&partnerID=8YFLogxK

M3 - Conference article

AN - SCOPUS:0035557805

VL - 654

SP - AA4.5.1-AA4.5.6

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

SN - 0272-9172

T2 - Structure Property Relationships of Oxide Surfaces and Interfaces

Y2 - 27 November 2000 through 29 November 2000

ER -

Atomistic simulation and density functional analysis of Ni(111)-ZrO₂(100)(Cubic) and NiO(111)-Ni(111)-ZrO₂(100)(Cubic) interfaces

Abstract

ASJC Scopus subject areas

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