Liquid/vapor surface tension of metals: Embedded atom method with charge gradient corrections

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Molecular dynamics (MD) simulations for three separately parameterized embedded atom methods (EAM) function sets are used to determine the liquid/vapor surface tension {gamma} for Al, Ni, Cu, Ag, and Au. The three EAM models differ in both the functional forms employed and the fitting procedure used. All the EAM potentials underestimate {gamma} but one of the models performs consistently better than the others. The authors show that including a correction to the local charge density associated with gradients in the density together with exploiting the invariance of the EAM bulk potential to appropriate transformations in the charge density can lead ... continued below

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5 p.

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WEBB III,EDMUND B. & GREST,GARY S. March 21, 2000.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Molecular dynamics (MD) simulations for three separately parameterized embedded atom methods (EAM) function sets are used to determine the liquid/vapor surface tension {gamma} for Al, Ni, Cu, Ag, and Au. The three EAM models differ in both the functional forms employed and the fitting procedure used. All the EAM potentials underestimate {gamma} but one of the models performs consistently better than the others. The authors show that including a correction to the local charge density associated with gradients in the density together with exploiting the invariance of the EAM bulk potential to appropriate transformations in the charge density can lead to improved values for {gamma}, as well as for solid free surface energies, within existing EAM function sets.

Physical Description

5 p.

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OSTI as DE00753382

Medium: P; Size: 5 pages

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  • Journal Name: Physical Review Letters; Other Information: Submitted to Physical Review Letters

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  • Report No.: SAND2000-0733J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 753382
  • Archival Resource Key: ark:/67531/metadc706517

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  • March 21, 2000

Added to The UNT Digital Library

  • Sept. 12, 2015, 6:31 a.m.

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  • April 11, 2017, 12:41 p.m.

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WEBB III,EDMUND B. & GREST,GARY S. Liquid/vapor surface tension of metals: Embedded atom method with charge gradient corrections, article, March 21, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc706517/: accessed April 25, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.