Properties of the liquid-vapor interface of fcc metals calculated using the embedded atom method

L. M. Holzman; J. B. Adams; S. M. Foiles; W. N.G. Hitchon

doi:10.1557/JMR.1991.0298

Properties of the liquid-vapor interface of fcc metals calculated using the embedded atom method

L. M. Holzman, J. B. Adams, S. M. Foiles, W. N.G. Hitchon

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

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Abstract

The Embedded Atom Method (EAM) is used to compute density, internal energy, and structure factor for bulk liquids of the fcc metals at several temperatures above and below the melting temperature. The calculated values are found to be in generally good agreement with experiment, although the volume expansion upon melting does differ by up to 50% from the expected result for some of the elements studied. The total energy of a liquid system with surfaces is calculated, and the results are compared with the bulk liquid results to determine the enthalpy and thickness of the liquid-vapor interface. Also, the surface tension is found for Cu near the melting temperature. The EAM values for surface enthalpy and surface tension are found to be smaller than experimental values, which is consistent with results for EAM calculations of the surface energy of crystalline solids.

Original language	English (US)
Pages (from-to)	298-302
Number of pages	5
Journal	Journal of Materials Research
Volume	6
Issue number	2
DOIs	https://doi.org/10.1557/JMR.1991.0298
State	Published - Feb 1991
Externally published	Yes

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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10.1557/JMR.1991.0298

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title = "Properties of the liquid-vapor interface of fcc metals calculated using the embedded atom method",

abstract = "The Embedded Atom Method (EAM) is used to compute density, internal energy, and structure factor for bulk liquids of the fcc metals at several temperatures above and below the melting temperature. The calculated values are found to be in generally good agreement with experiment, although the volume expansion upon melting does differ by up to 50% from the expected result for some of the elements studied. The total energy of a liquid system with surfaces is calculated, and the results are compared with the bulk liquid results to determine the enthalpy and thickness of the liquid-vapor interface. Also, the surface tension is found for Cu near the melting temperature. The EAM values for surface enthalpy and surface tension are found to be smaller than experimental values, which is consistent with results for EAM calculations of the surface energy of crystalline solids.",

author = "Holzman, {L. M.} and Adams, {J. B.} and Foiles, {S. M.} and Hitchon, {W. N.G.}",

note = "Funding Information: We would like to thank Dr. Mike Baskes, Dr. Murray Daw, and Dr. Bill Wolfer of Sandia Laboratories for their help in the use of the EAM and its application to these studies. We also thank Sandia Laboratories and their Visiting Scientist Program, which is supported by DOE, Office of Basic Energy Sciences, for the facilities and extensive computer time necessary to complete this research.",

year = "1991",

month = feb,

doi = "10.1557/JMR.1991.0298",

language = "English (US)",

volume = "6",

pages = "298--302",

journal = "Journal of Materials Research",

issn = "0884-2914",

publisher = "Materials Research Society",

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AU - Holzman, L. M.

AU - Adams, J. B.

AU - Foiles, S. M.

AU - Hitchon, W. N.G.

N1 - Funding Information: We would like to thank Dr. Mike Baskes, Dr. Murray Daw, and Dr. Bill Wolfer of Sandia Laboratories for their help in the use of the EAM and its application to these studies. We also thank Sandia Laboratories and their Visiting Scientist Program, which is supported by DOE, Office of Basic Energy Sciences, for the facilities and extensive computer time necessary to complete this research.

PY - 1991/2

Y1 - 1991/2

N2 - The Embedded Atom Method (EAM) is used to compute density, internal energy, and structure factor for bulk liquids of the fcc metals at several temperatures above and below the melting temperature. The calculated values are found to be in generally good agreement with experiment, although the volume expansion upon melting does differ by up to 50% from the expected result for some of the elements studied. The total energy of a liquid system with surfaces is calculated, and the results are compared with the bulk liquid results to determine the enthalpy and thickness of the liquid-vapor interface. Also, the surface tension is found for Cu near the melting temperature. The EAM values for surface enthalpy and surface tension are found to be smaller than experimental values, which is consistent with results for EAM calculations of the surface energy of crystalline solids.

AB - The Embedded Atom Method (EAM) is used to compute density, internal energy, and structure factor for bulk liquids of the fcc metals at several temperatures above and below the melting temperature. The calculated values are found to be in generally good agreement with experiment, although the volume expansion upon melting does differ by up to 50% from the expected result for some of the elements studied. The total energy of a liquid system with surfaces is calculated, and the results are compared with the bulk liquid results to determine the enthalpy and thickness of the liquid-vapor interface. Also, the surface tension is found for Cu near the melting temperature. The EAM values for surface enthalpy and surface tension are found to be smaller than experimental values, which is consistent with results for EAM calculations of the surface energy of crystalline solids.

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Properties of the liquid-vapor interface of fcc metals calculated using the embedded atom method

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