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Computer Simulation of Free-Surfaces in Close-Packed Structures

Published online by Cambridge University Press:  21 February 2011

J.R. Fernández,
A.M. Monti and
R.C. Pasianot
J.R. Fernández
Affiliation:
CONICET
A.M. Monti
Affiliation:
Depto. Ciencia de Materiales, Gcia. Desarrollo, CNEA, Avda. Libertador 8250, Zip. 1429, Buenos Aires, Argentina
R.C. Pasianot
Affiliation:
Depto. Ciencia de Materiales, Gcia. Desarrollo, CNEA, Avda. Libertador 8250, Zip. 1429, Buenos Aires, Argentina
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Abstract

The static relaxation method was applied to the study of free-surfaces in fcc (Ni,Al,Ni3Al) and hcp (Ti,Zr,Mg) lattices bounded by many-body interaction potentials of the EAM-type. The present calculated changes in interlayer spacings were compared with measured and other theoretical results. Vibrational modes of atoms in the surface and in planes below the surface were analyzed in the Einstein and the "cluster" approximations. The latter explicitly includes coupling effects. Frequency variations with the distance to the surface are obtained in the former approximation and vibration modes for a set of atoms in the second one.

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References

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