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Simulation Study of Strain-Related Morphology in YBa2Cu3−x(Al,Fe)xO7

Published online by Cambridge University Press:  01 January 1992

Zhi-Xiong Cai ,
Yimei Zhu  and
David O. Welch
Zhi-Xiong Cai
Affiliation:
Materials Science Division, Brookhaven National Laboratory, Upton NY 11973, USA
Yimei Zhu
Affiliation:
Materials Science Division, Brookhaven National Laboratory, Upton NY 11973, USA
David O. Welch
Affiliation:
Materials Science Division, Brookhaven National Laboratory, Upton NY 11973, USA
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Abstract

A new simulation method which combines the merits of Monte Carlo simulation of a lattice gas model and the continuum elasticity theory is described. This method treats the elastic strain energy due to concentration fluctuation of interstitial as a perturbation of a lattice gas model Hamiltonian. We illustrate this method by calculating the diffuse scattering intensity of YBa2Cu3O7 systems doped with trivalent impurity atoms M such as Fe or Al. The oxygen concentration wave amplitudes cq were obtained from Monte Carlo simulations of an anisotropic lattice gas model which represents well the interaction between oxygen atoms in this system. These results are in turn used to calculate the diffuse X-ray scattering intensity caused by the displacement field using concentration wave/displacement wave approach. The results suggest that the small orthorhombic domains associated with the oxygen “cross-link” around impurity atoms M causes the diffuse scattering intensity to fall off with oxygen concentration wave vector q as 1/q2for small qand as 1/q4 for larger q.We also show that the size of such domain can be obtained from diffuse scattering data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 217
Copyright
Copyright © Materials Research Society 1993

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References

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