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Anharmonic Effects at the (100) and (110) Surfaces of Ni

Published online by Cambridge University Press:  01 January 1992

Yvon Beaudet ,
Laurent J. Lewis  and
Mats Persson
Yvon Beaudet
Affiliation:
Département de physique et Groupe de recherche en physique et technologie des couches minces, Université de Montréal, C.P. 6128, Succ. A, Montréal, Québec, Canada H3C 3J7
Laurent J. Lewis
Affiliation:
Département de physique et Groupe de recherche en physique et technologie des couches minces, Université de Montréal, C.P. 6128, Succ. A, Montréal, Québec, Canada H3C 3J7
Mats Persson
Affiliation:
Département de physique et Groupe de recherche en physique et technologie des couches minces, Université de Montréal, C.P. 6128, Succ. A, Montréal, Québec, Canada H3C 3J7
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Abstract

We present the results of a detailed molecular-dynamics investigation of anharmonic effects at the (100) and (110) surfaces of Ni, with the interactions between atoms described using embedded-atom potentials. We find both surfaces to suffer an anomalously large thermal expansion, with a concomitant rapid increase of the mean-square amplitudes of vibration. For the (100) surface, our results for the surface expansion can be directly compared to the low-energy electron diffraction (LEED) measurements of Cao and Conrad;1 the agreement is excellent. The anomalies appear at a temperature of about 900 K for the (100) surface, well below the onset of disordering, thereby confirming that the observed anomalies indeed arise from anharmonicities. Our simulated LEED intensities are found to reproduce well the observed intensities. The phonon spectra in the anharmonic regime will be discussed, and a detailed comparison between the two surfaces will be established.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 525
Copyright
Copyright © Materials Research Society 1993

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References

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