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Analytic embedded atom method model for bcc metals

Published online by Cambridge University Press:  31 January 2011

R. A. Johnson and
D. J. Oh
R. A. Johnson
Affiliation:
Materials Science Department, University of Virginia, Charlottesville, Virginia 22901
D. J. Oh
Affiliation:
Materials Science Department, University of Virginia, Charlottesville, Virginia 22901
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Abstract

The requirements for fitting bcc metals within the EAM format are discussed and, for comparative purposes, the EAM format is cast in a normalized form. A general embedding function is defined and an analytic first- and second-neighbor model is presented. The parameters in the model are determined from the cohesive energy, the equilibrium lattice constant, the three elastic constants, and the unrelaxed vacancy formation energy. Increasing the elastic constants, increasing the elastic anisotropy ratio, and decreasing the unrelaxed vacancy formation energy favor stability of a close-packed lattice over bcc. A stable bcc lattice relative to close packing is found for nine bcc metals, but this scheme cannot generate a model for Cr because the elastic constants of Cr require a negative curvature of the embedding function.

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Journal of Materials Research , Volume 4 , Issue 5 , October 1989, pp. 1195 - 1201
Copyright
Copyright © Materials Research Society 1989

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References

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