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Calculations of Structural Phases of Transition Metal Surfaces Using the Embedded Atom Method

Daw, M. S. / Foiles, S. M.

Abstract The Embedded Atom Method (EAM) has been combined with Monte Carlo simulations to study examples of surface phases. We find that the (I×2) missing row structure of Au(110) disorders at 570K, in close agreement with the experimental value of 650K. For Pt(110), we predict a similar transformation at 750K. Au deposited on Cu(100) is predicted to form a stable ordered surface alloy of c(2×2) symmetry, with a rippled surface, in agreement with experiment. In addition, the EAM predicts that Au/Cu(111) forms a√3×√3R30° ordered surface alloy and that Au/Cu(110) forms a weakly stable, c(2×2) ordered, surface alloy.

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Calculations of Structural Phases of Transition Metal Surfaces Using the Embedded Atom Method

Daw, M. S. / Foiles, S. M.

Abstract The Embedded Atom Method (EAM) has been combined with Monte Carlo simulations to study examples of surface phases. We find that the (I×2) missing row structure of Au(110) disorders at 570K, in close agreement with the experimental value of 650K. For Pt(110), we predict a similar transformation at 750K. Au deposited on Cu(100) is predicted to form a stable ordered surface alloy of c(2×2) symmetry, with a rippled surface, in agreement with experiment. In addition, the EAM predicts that Au/Cu(111) forms a√3×√3R30° ordered surface alloy and that Au/Cu(110) forms a weakly stable, c(2×2) ordered, surface alloy.

Calculations of Structural Phases of Transition Metal Surfaces Using the Embedded Atom Method

Daw, M. S. / Foiles, S. M.

Abstract The Embedded Atom Method (EAM) has been combined with Monte Carlo simulations to study examples of surface phases. We find that the (I×2) missing row structure of Au(110) disorders at 570K, in close agreement with the experimental value of 650K. For Pt(110), we predict a similar transformation at 750K. Au deposited on Cu(100) is predicted to form a stable ordered surface alloy of c(2×2) symmetry, with a rippled surface, in agreement with experiment. In addition, the EAM predicts that Au/Cu(111) forms a√3×√3R30° ordered surface alloy and that Au/Cu(110) forms a weakly stable, c(2×2) ordered, surface alloy.

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Title:

Calculations of Structural Phases of Transition Metal Surfaces Using the Embedded Atom Method

Contributors:

Daw, M. S. (author) / Foiles, S. M. (author)

Published in:

The Structure of Surfaces II ; 125-131

Springer Series in Surface Sciences ; 11

Publication date:

1988-01-01

Size:

7 pages

ISBN:

978-3-642-73345-1 , 978-3-642-73343-7

ISSN:

DOI:

https://doi.org/10.1007/978-3-642-73343-7_21

Type of media:

Article/Chapter (Book)

Type of material:

Electronic Resource

Language:

English

Keywords:

Physics , Surface and Interface Science, Thin Films , Surfaces and Interfaces, Thin Films , Crystallography

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