An embedded atom potential for bcc iron

Conference · Fri Jan 01 04:00:00 EST 1988

DOI:https://doi.org/10.1007/978-1-4684-5703-2_23· OSTI ID:6606025

Harrison, R J; Voter, A F; Chen, Shao-Ping

We have used the embedded atom method (EAM) to construct inter atomic potentials for use with bcc iron. Our original motivation for this work was to model the grain boundaries in iron. The version of the EAM we have used is where the total energy is given as the sum of two body terms summed over pairs of atoms i,j, together with an embedding term given by the sum of embedding functions whose arguments are the total electronic charge density at the sites i. A Morse potential with the three parameters v/sub 1/, v/sub 2/ and v/sub 3/, is used to represent the two-body terms. The total electronic charge densities at each individual site which are the arguments of the embedding functions, are obtained from the linear superposition of atomic 4s Slater function charge densities of form. The fifth parameter v/sub 5/ is taken as the cutoff distance for the atomic charge densities and for phi(r/sub ij/), which are adjusted for smoothness at cutoff. The embedding function itself is determined by the fit of the cohesive energy of bcc iron as a function of interatomic distance to the ''universal'' cohesive energy function described by Rose et al. 15 refs., 1 tab.

• Research Organization: Los Alamos National Lab., NM (USA)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 6606025
• Report Number(s): LA-UR-88-3794; CONF-880901-11; ON: DE89003577
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
ATOMIC MODELS
ELECTRONIC STRUCTURE
ELEMENTS
IRON
LATTICE PARAMETERS
MATHEMATICAL MODELS
METALS
PHASE TRANSFORMATIONS
TRANSITION ELEMENTS