The dynamics of surfaces of metallic and monolayer systems: An embedded-atom molecular dynamics study

Masahiko Katagiri; Yasuo Nozue; Osamu Terasaki; Momoji Kubo; Akira Miyamoto; Behnam Vessal; Terry R. Coley; Yongsheng Sean Li; John M. Newsam

doi:10.1016/S0921-5093(96)10298-7

The dynamics of surfaces of metallic and monolayer systems: An embedded-atom molecular dynamics study

Masahiko Katagiri, Yasuo Nozue, Osamu Terasaki, Momoji Kubo, Akira Miyamoto, Behnam Vessal, Terry R. Coley, Yongsheng Sean Li, John M. Newsam

IMR - Materials Design Division

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

3 Citations (Scopus)

Abstract

We present the anharmonicity and roughening of Cu surfaces derived from the derivatives of the layer spacings and the surface energies with respect to temperature using the embedded-atom molecular dynamics method. The anharmonicity and roughening of the Cu(110) surface started to increase rapidly around 600 K and 1000 K respectively. In addition, we present the dependence of the surface energy on the temperature for the heteroepitaxial Au/Ag(110) system. The slope of the surface energy was found to be less pronounced compared with that of the free Ag(110) surface system.

Original language	English
Pages (from-to)	112-115
Number of pages	4
Journal	Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing
Volume	217-218
DOIs	https://doi.org/10.1016/S0921-5093(96)10298-7
Publication status	Published - 1996 Oct 30

Keywords

Embedded atom method
Metal surfaces
Molecular dynamics

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10.1016/S0921-5093(96)10298-7

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Katagiri, M., Nozue, Y., Terasaki, O., Kubo, M., Miyamoto, A., Vessal, B., Coley, T. R., Li, Y. S., & Newsam, J. M. (1996). The dynamics of surfaces of metallic and monolayer systems: An embedded-atom molecular dynamics study. Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing, 217-218, 112-115. https://doi.org/10.1016/S0921-5093(96)10298-7

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title = "The dynamics of surfaces of metallic and monolayer systems: An embedded-atom molecular dynamics study",

abstract = "We present the anharmonicity and roughening of Cu surfaces derived from the derivatives of the layer spacings and the surface energies with respect to temperature using the embedded-atom molecular dynamics method. The anharmonicity and roughening of the Cu(110) surface started to increase rapidly around 600 K and 1000 K respectively. In addition, we present the dependence of the surface energy on the temperature for the heteroepitaxial Au/Ag(110) system. The slope of the surface energy was found to be less pronounced compared with that of the free Ag(110) surface system.",

keywords = "Embedded atom method, Metal surfaces, Molecular dynamics",

author = "Masahiko Katagiri and Yasuo Nozue and Osamu Terasaki and Momoji Kubo and Akira Miyamoto and Behnam Vessal and Coley, {Terry R.} and Li, {Yongsheng Sean} and Newsam, {John M.}",

note = "Funding Information: We would like to thank Professor M. Tanaka at Tohoku University for many helpful discussions. We also thank all members of the Catalysis and Sorption team at Molecular Simulations, Inc. This report was completed at Molecular Simulations, Inc. One of us (M.K.) acknowledges the financial support of JSPS and the hospitality of Professor Y. Nishina and Dr A. Kasuya.",

year = "1996",

month = oct,

day = "30",

doi = "10.1016/S0921-5093(96)10298-7",

language = "English",

volume = "217-218",

pages = "112--115",

journal = "Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing",

issn = "0921-5093",

publisher = "Elsevier BV",

}

Katagiri, M, Nozue, Y, Terasaki, O, Kubo, M, Miyamoto, A, Vessal, B, Coley, TR, Li, YS & Newsam, JM 1996, 'The dynamics of surfaces of metallic and monolayer systems: An embedded-atom molecular dynamics study', Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing, vol. 217-218, pp. 112-115. https://doi.org/10.1016/S0921-5093(96)10298-7

The dynamics of surfaces of metallic and monolayer systems: An embedded-atom molecular dynamics study. / Katagiri, Masahiko; Nozue, Yasuo; Terasaki, Osamu et al.
In: Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing, Vol. 217-218, 30.10.1996, p. 112-115.

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

TY - JOUR

T1 - The dynamics of surfaces of metallic and monolayer systems

T2 - An embedded-atom molecular dynamics study

AU - Katagiri, Masahiko

AU - Nozue, Yasuo

AU - Terasaki, Osamu

AU - Kubo, Momoji

AU - Miyamoto, Akira

AU - Vessal, Behnam

AU - Coley, Terry R.

AU - Li, Yongsheng Sean

AU - Newsam, John M.

N1 - Funding Information: We would like to thank Professor M. Tanaka at Tohoku University for many helpful discussions. We also thank all members of the Catalysis and Sorption team at Molecular Simulations, Inc. This report was completed at Molecular Simulations, Inc. One of us (M.K.) acknowledges the financial support of JSPS and the hospitality of Professor Y. Nishina and Dr A. Kasuya.

PY - 1996/10/30

Y1 - 1996/10/30

N2 - We present the anharmonicity and roughening of Cu surfaces derived from the derivatives of the layer spacings and the surface energies with respect to temperature using the embedded-atom molecular dynamics method. The anharmonicity and roughening of the Cu(110) surface started to increase rapidly around 600 K and 1000 K respectively. In addition, we present the dependence of the surface energy on the temperature for the heteroepitaxial Au/Ag(110) system. The slope of the surface energy was found to be less pronounced compared with that of the free Ag(110) surface system.

AB - We present the anharmonicity and roughening of Cu surfaces derived from the derivatives of the layer spacings and the surface energies with respect to temperature using the embedded-atom molecular dynamics method. The anharmonicity and roughening of the Cu(110) surface started to increase rapidly around 600 K and 1000 K respectively. In addition, we present the dependence of the surface energy on the temperature for the heteroepitaxial Au/Ag(110) system. The slope of the surface energy was found to be less pronounced compared with that of the free Ag(110) surface system.

KW - Embedded atom method

KW - Metal surfaces

KW - Molecular dynamics

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DO - 10.1016/S0921-5093(96)10298-7

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VL - 217-218

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EP - 115

JO - Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing

JF - Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing

ER -

The dynamics of surfaces of metallic and monolayer systems: An embedded-atom molecular dynamics study

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