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Energy Barrier for ‘Magic-Strain’ Transformations in Crystals with Fcc Lattices

Published online by Cambridge University Press:  26 February 2011

L.L. Boyer ,
E. Kaxiras  and
M.J. Mehl
L.L. Boyer
Affiliation:
Naval Research Laboratory, Complex Systems Theory Branch, Washington, D.C. 20375-5000
E. Kaxiras
Affiliation:
Sachs/Freeman Associates, Inc., Landover, MD 20785
M.J. Mehl
Affiliation:
Naval Research Laboratory, Complex Systems Theory Branch, Washington, D.C. 20375-5000
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Abstract

Energy barriers for ‘magic’ strains, large pure shear strains which transform a lattice into itself, are computed for aluminum and iridium, using the linearized-augmented-plane-wave method, and for silicon, using the plane wave pseudopotential approach. The barrier energies are found to be of the order of the thermal energy available at the melting temperature. Volume changes associated with the barriers are consistent with the fact that the metals decrease in density while silicon increases in density upon melting.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 205: Symposium F – Kinetics of Phase Transformations , 1990 , 447
Copyright
Copyright © Materials Research Society 1992

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