Modified embedded atom method calculations of interfaces Metadata

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Title

  • Main Title Modified embedded atom method calculations of interfaces

Creator

  • Author: Baskes, M.I.
    Creator Type: Personal

Contributor

  • Sponsor: United States. Department of Energy.
    Contributor Type: Organization
    Contributor Info: USDOE, Washington, DC (United States)

Publisher

  • Name: Sandia National Laboratories
    Place of Publication: Livermore, California
    Additional Info: Sandia National Labs., Livermore, CA (United States)

Date

  • Creation: 1996-05-01

Language

  • English

Description

  • Content Description: The Embedded Atom Method (EAM) is a semi-empirical calculational method developed a decade ago to calculate the properties of metallic systems. By including many-body effects this method has proven to be quite accurate in predicting bulk and surface properties of metals and alloys. Recent modifications have extended this applicability to a large number of elements in the periodic table. For example the modified EAM (MEAM) is able to include the bond-bending forces necessary to explain the elastic properties of semiconductors. This manuscript will briefly review the MEAM and its application to the binary systems discussed below. Two specific examples of interface behavior will be highlighted to show the wide applicability of the method. In the first example a thin overlayer of nickel on silicon will be studied. Note that this example is representative of an important technological class of materials, a metal on a semiconductor. Both the structure of the Ni/Si interface and its mechanical properties will be presented. In the second example the system aluminum on sapphire will be examined. Again the class of materials is quite different, a metal on an ionic material. The calculated structure and energetics of a number of (111) Al layers on the (0001) surface of sapphire will be compared to recent experiments.
  • Physical Description: 9 p.

Subject

  • Keyword: Aluminium
  • Keyword: Mechanical Properties
  • STI Subject Categories: 36 Materials Science
  • Keyword: Nickel
  • Keyword: Layers
  • Keyword: Interfaces
  • Keyword: Mathematical Models
  • Keyword: Adhesion
  • Keyword: Lattice Parameters
  • Keyword: Microstructure
  • Keyword: Sapphire
  • Keyword: Electron Density
  • Keyword: Surface Properties
  • Keyword: Accuracy
  • Keyword: Silicon

Source

  • Conference: International workshop on computer modelling and simulations for materials design, Tsukuba (Japan), Mar 1996

Collection

  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI

Institution

  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Article

Format

  • Text

Identifier

  • Other: DE96008705
  • Report No.: SAND--96-8484C
  • Report No.: CONF-9603153--1
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 224267
  • Archival Resource Key: ark:/67531/metadc665186

Note

  • Display Note: OSTI as DE96008705
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