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Application of the Embedded Atom Method to Pb and Be

Published online by Cambridge University Press:  16 February 2011

M. Karimi ,
Z. Yang ,
P. Tibbits ,
D. Ila ,
I. Dalins  and
G. Vidali
M. Karimi
Affiliation:
Center for Irradiation of Materials, Alabama A&M UniversityP.O. Box 741, Normal Station, Huntsville, AL 35762-0741
Z. Yang
Affiliation:
Center for Irradiation of Materials, Alabama A&M UniversityP.O. Box 741, Normal Station, Huntsville, AL 35762-0741
P. Tibbits
Affiliation:
Center for Naval Analyses, Alexandria, VA 22302-0268
D. Ila
Affiliation:
Center for Irradiation of Materials, Alabama A&M UniversityP.O. Box 741, Normal Station, Huntsville, AL 35762-0741
I. Dalins
Affiliation:
M&P Laboratory, Marshall Space Flight Center
G. Vidali
Affiliation:
Syracuse University, Physics Department, Syracuse, NY 13244
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Abstract

We have derived the embedding energy functional and two body potential of the Embedded Atom Method (EAM) using decreasing exponentials for both the electron density and the two body potential. The embedding function was obtained from the equation of state given by Rose et al. Because of the form of the embedding function, the equilibrium lattice constant, cohesive energy, and bulk modulus are automatically satisfied. The two parameters Φe and γ of the two body potential were determined by fitting to shear modulus and the single vacancy formation energy. Contributions of up to the third nearest neighbors were included in the evaluation of the charge density ρ and the two body potential Φ. The stability and anisotropy of each structure were estimated and compared with the available experimental data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 83
Copyright
Copyright © Materials Research Society 1990

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References

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