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Structural variations in strained crystalline multilayers

Published online by Cambridge University Press:  03 March 2011

J. Hoekstra ,
H. Yan ,
G. Kalonji  and
H. Jónsson
J. Hoekstra
Affiliation:
Department of Materials Science and Engineering, University of Washington, FB-10, Seattle, Washington 98195
H. Yan
Affiliation:
Department of Materials Science and Engineering, University of Washington, FB-10, Seattle, Washington 98195
G. Kalonji
Affiliation:
Department of Materials Science and Engineering, University of Washington, FB-10, Seattle, Washington 98195
H. Jónsson
Affiliation:
Department of Chemistry, University of Washington, BG-10, Seattle, Washington 98195
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Abstract

We present a computer simulation study of thin crystalline multilayers constructed from two fcc solids with differing lattice constants and binding energies. Initially the two solids have the same orientation, and the interface is perpendicular to the common [100] direction. We then minimize the energy of the system at zero temperature or equilibrate it at a finite temperature. Both materials are described by Lennard-Jones interatomic potentials. A novel technique for analyzing local atomic ordering, common neighbor analysis, is used to identify structural characteristics in these systems. As we gradually vary the lattice mismatch between the two solids, several structural changes are observed in the layers of smaller atoms after energy minimization. At a mismatch larger than 14%, the layers transform into the hep structure, while at smaller mismatches extended structural defects are generated. At elevated temperatures, the hcp structure is transformed back to fcc, and the structure defects disappear.

Type
Articles
Information
Journal of Materials Research , Volume 9 , Issue 8 , August 1994 , pp. 2190 - 2197
Copyright
Copyright © Materials Research Society 1994

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References

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