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Atomistic Simulations of Surface Relaxations in Ni, Al, and Their Ordered Alloys

Published online by Cambridge University Press:  26 February 2011

S. P. Chen ,
A. F. Voter  and
D. J. Srolovitz
S. P. Chen
Affiliation:
Los Alamos National Laboratory Los Alamos, NM 87545
A. F. Voter
Affiliation:
Los Alamos National Laboratory Los Alamos, NM 87545
D. J. Srolovitz
Affiliation:
Los Alamos National Laboratory Los Alamos, NM 87545
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Abstract

We have performed a series of simulations to examine the atomistic nature of surface relaxations in pure metals and ordered alloys. The surface relaxations (∆dn, n+1) are shown to be oscillatory and to decay rapidly into the bulk. The period and form of the oscillation may be determined by simple geometrical arguments. The oscillation wavelength is always of the order of an atomic diameter. In pure metals, the surface layer of atoms always displaces inward. However, in the ordered alloys the larger atom may displace outward. On planes composed of more than one atom types, rippling occurs.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 82: Symposium I – Characterization of Defects in Materials , 1986 , 515
Copyright
Copyright © Materials Research Society 1987

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References

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