The Modified Embedded Atom Method

Technical Report · Mon Aug 01 04:00:00 EDT 1994

DOI:https://doi.org/10.2172/10178951· OSTI ID:10178951

Baskes, M I

Recent modifications have been made to generalize the Embedded Atom Method (EAM) to describe bonding in diverse materials. By including angular dependence of the electron density in an empirical way, the Modified Embedded Atom Method (MEAM) has been able to reproduce the basic energetic and structural properties of 45 elements. This method is ideally suited for examining the interfacial behavior of dissimilar materials. This paper explains in detail the derivation of the method, shows how the parameters of the MEAM are determined directly from experiment or first principles calculations, and examines the quality of the reproduction of the database. Materials with fcc, bcc, hcp, and diamond cubic crystal structure are discussed. A few simple examples of the application of the MEAM to surfaces and interfaces are presented. Calculations of pullout of a SiC fiber in a diamond matrix as a function of applied stress show non-uniform deformation of the fiber.

• Research Organization: Sandia National Labs., Albuquerque, NM (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 10178951
• Report Number(s): SAND--94-8704; ON: DE94017958; BR: GB0103012
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360000
360603
ATOMS
BONDING
CARBON
DIAMONDS
ELECTRON DENSITY
ELEMENTS
FIBERS
INTERFACES
MATERIALS
MATRIX MATERIALS
MECHANICAL PROPERTIES
MOLECULAR STRUCTURE
SILICON CARBIDES