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Analytic embedded atom method potentials for face-centered cubic metals

Published online by Cambridge University Press:  31 January 2011

S. S. Pohlong  and
P. N. Ram
S. S. Pohlong
Affiliation:
Department of Physics, North Eastern Hill University, Shillong, 793022, Meghalaya, India
P. N. Ram
Affiliation:
Department of Physics, North Eastern Hill University, Shillong, 793022, Meghalaya, India
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The universal form of embedding function suggested by Banerjea and Smith together with a pair-potential of the Morse form are used to obtain embedded atom method (EAM) potentials for fcc metals: Cu, Ag, Au, Ni, Pd, and Pt. The potential parameters are determined by fitting to the Cauchy pressure (C12 − C44)/2, shear constant GV = (C11 − C12 + 3C44)/5, and C44, the cohesive energy and the vacancy formation energy. The obtained parameters are utilized to calculate the unrelaxed divacancy binding energy and the unrelaxed surface energies of three low-index planes. The calculated quantities are in reasonable agreement with the experimental values except perhaps the divacancy energy in a few cases. In a further application, lattice dynamics of these metals are discussed using the present EAM potentials. On comparison with experimental phonons, the agreement is good for Cu, Ag, and Ni, while in the other three metals, Au, Pd, and Pt, the agreement is not so good. The phonon spectra are in reasonable agreement with the earlier calculations. The frequency spectrum and the mean square displacement of an atom in Cu are in agreement with the experiment and other calculated results.

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Articles
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Journal of Materials Research , Volume 13 , Issue 7 , July 1998 , pp. 1919 - 1927
Copyright
Copyright © Materials Research Society 1998

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