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Computer simulation of ferroelastic phase transition in LaNbO4

Published online by Cambridge University Press:  31 January 2011

K. Parlinski ,
Y. Hashi ,
S. Tsunekawa  and
Y. Kawazoe
K. Parlinski
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980–77, Japan
Y. Hashi
Affiliation:
Research and Development Center, Hitachi Tohoku Software, Ltd., Sendai 980, Japan
S. Tsunekawa
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980–77, Japan
Y. Kawazoe
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980–77, Japan
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Abstract

A model of lanthanum orthoniobate which possesses a ferroelastic tetragonalmonoclinic phase transition is proposed. It contains only one particle per unit cell, but it is constructed consistently with symmetry changes at the phase transition. The model parameters are chosen to reproduce the bare soft mode, degree of deformation of the tetragonal unit cell to a monoclinic one, and the phase transition temperature. The ferroelastic system with free boundary conditions was simulated by the molecular dynamics technique, and the second order phase transition was reproduced. The studied annealing process shows formation of the stripe lenticular domain pattern, which has been interrupted by the appearance of a temporary band of perpendicularly oriented lenticular domains. The maps contain W′-type domain walls whose orientations are fixed only by interplay of potential parameters and not by symmetry elements. The simulated domain pattern has the same features as those observed by transmission electron microscopy.

Type
Articles
Information
Journal of Materials Research , Volume 12 , Issue 9 , September 1997 , pp. 2428 - 2437
Copyright
Copyright © Materials Research Society 1997

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References

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