Anisotropic surface segregation in Al-Mg alloys

Xiang Yang Liu; P. P. Ohotnicky; James Adams; C. Lane Rohrer; R. W. Hyland

doi:10.1016/S0039-6028(96)01154-5

Anisotropic surface segregation in Al-Mg alloys

Xiang Yang Liu, P. P. Ohotnicky, James Adams, C. Lane Rohrer, R. W. Hyland

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

118 Scopus citations

Abstract

A set of embedded-atom method (EAM) potentials for Al-Mg alloys are developed using the "force matching" method. The potentials are fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures. Using the potentials, Monte Carlo simulations are performed to study Mg segregation at different low-index surfaces of an Al alloy with 1-10 at% Mg. Surface enrichments of Mg of the order of 80% are found, and the segregation behavior is generally anisotropic. A set of discrete lattice-plane calculations, based on the nearest-neighbor broken-bond model corrected for strain energy, are shown to drastically reduce the anisotropy of surface segregation.

Original language	English (US)
Pages (from-to)	357-370
Number of pages	14
Journal	Surface Science
Volume	373
Issue number	2-3
DOIs	https://doi.org/10.1016/S0039-6028(96)01154-5
State	Published - Mar 1 1997

Keywords

Computer simulations
Equilibrium thermodynamics and statistical mechanics
Surface segregation

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/S0039-6028(96)01154-5

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title = "Anisotropic surface segregation in Al-Mg alloys",

abstract = "A set of embedded-atom method (EAM) potentials for Al-Mg alloys are developed using the {"}force matching{"} method. The potentials are fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures. Using the potentials, Monte Carlo simulations are performed to study Mg segregation at different low-index surfaces of an Al alloy with 1-10 at% Mg. Surface enrichments of Mg of the order of 80% are found, and the segregation behavior is generally anisotropic. A set of discrete lattice-plane calculations, based on the nearest-neighbor broken-bond model corrected for strain energy, are shown to drastically reduce the anisotropy of surface segregation.",

keywords = "Computer simulations, Equilibrium thermodynamics and statistical mechanics, Surface segregation",

author = "Liu, {Xiang Yang} and Ohotnicky, {P. P.} and James Adams and {Lane Rohrer}, C. and Hyland, {R. W.}",

note = "Funding Information: We thank J. Davenport for providing the heats-of-formation calculation results, and M. Weinert and J.L. Murray for providing the dilute heats of mixing results. X.-Y.L. thanks B. Hall for arrangement of a summer visit to Alcoa. Helpful discussions with F. Ercolessi, B. Hall, J.L. Murray and W.G. Wolfer are acknowledged. We thank D.A. Drabold and O.F. Sankey for sharing the local orbital pseudopotential code with us. Also, we thank S.M. Foiles and M.S. Daw for sharing the MC code with us. This work is supported by DOE grant DEFG02-91ER45439 through the Materials Research Laboratory of the University of Illinois at Urbana-Champaign. P.P.O. is supported by USAF.",

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doi = "10.1016/S0039-6028(96)01154-5",

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AU - Liu, Xiang Yang

AU - Ohotnicky, P. P.

AU - Adams, James

AU - Lane Rohrer, C.

AU - Hyland, R. W.

N1 - Funding Information: We thank J. Davenport for providing the heats-of-formation calculation results, and M. Weinert and J.L. Murray for providing the dilute heats of mixing results. X.-Y.L. thanks B. Hall for arrangement of a summer visit to Alcoa. Helpful discussions with F. Ercolessi, B. Hall, J.L. Murray and W.G. Wolfer are acknowledged. We thank D.A. Drabold and O.F. Sankey for sharing the local orbital pseudopotential code with us. Also, we thank S.M. Foiles and M.S. Daw for sharing the MC code with us. This work is supported by DOE grant DEFG02-91ER45439 through the Materials Research Laboratory of the University of Illinois at Urbana-Champaign. P.P.O. is supported by USAF.

PY - 1997/3/1

Y1 - 1997/3/1

N2 - A set of embedded-atom method (EAM) potentials for Al-Mg alloys are developed using the "force matching" method. The potentials are fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures. Using the potentials, Monte Carlo simulations are performed to study Mg segregation at different low-index surfaces of an Al alloy with 1-10 at% Mg. Surface enrichments of Mg of the order of 80% are found, and the segregation behavior is generally anisotropic. A set of discrete lattice-plane calculations, based on the nearest-neighbor broken-bond model corrected for strain energy, are shown to drastically reduce the anisotropy of surface segregation.

AB - A set of embedded-atom method (EAM) potentials for Al-Mg alloys are developed using the "force matching" method. The potentials are fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures. Using the potentials, Monte Carlo simulations are performed to study Mg segregation at different low-index surfaces of an Al alloy with 1-10 at% Mg. Surface enrichments of Mg of the order of 80% are found, and the segregation behavior is generally anisotropic. A set of discrete lattice-plane calculations, based on the nearest-neighbor broken-bond model corrected for strain energy, are shown to drastically reduce the anisotropy of surface segregation.

KW - Computer simulations

KW - Equilibrium thermodynamics and statistical mechanics

KW - Surface segregation

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Anisotropic surface segregation in Al-Mg alloys

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Keywords

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