Modified embedded atom method calculations of interfaces

Conference · Wed May 01 04:00:00 EDT 1996

OSTI ID:224267

Baskes, M I

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.

• Research Organization: Sandia National Labs., Livermore, CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 224267
• Report Number(s): SAND--96-8484C; CONF-9603153--1; ON: DE96008705
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ACCURACY
ADHESION
ALUMINIUM
ELECTRON DENSITY
INTERFACES
LATTICE PARAMETERS
LAYERS
MATHEMATICAL MODELS
MECHANICAL PROPERTIES
MICROSTRUCTURE
NICKEL
SAPPHIRE
SILICON
SURFACE PROPERTIES