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A Green Function Estimation of Correction to Vegard's Law for isovalent Substitutional Defects in Alkali Halide Crystals

100%
Datta Roy (Paul) S., Das S.
Acta Physica Polonica A
|
2000
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vol. 97
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issue 4
671-679
EN
A Green function method is developed for estimation of lattice parameter r(χ) of an AX-BX solid solution over entire composition range (χ=0 to 1). The r(χ) obtained in the present method is different from the value r_{V}(χ) suggested by Vegard's law. We estimated the deviation from Vegard's law, r(χ)-r_{V}(χ), over entire composition range for isovalent substitutional defect in alkali halide crystals. When compared to X-ray diffraction measurements, we find that the deviation is in correct direction, variation of r(χ) with χ is consistent with experiment and the overall agreement is fairly good considering the accuracy of the experiment.
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Calculation of Lattice Relaxation in Some Substitutional Alloys Using a Green Function

100%
Das S., Datta Roy (Paul) S.
Acta Physica Polonica A
|
1999
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vol. 95
|
issue 3
359-366
EN
In this paper we calculate nearest neighbour relaxation in some dilute substitutional alloys using a lattice static Green function and the Morse potential function. Distant neighbour relaxation is calculated by invoking a continuum approximation. The potential parameters for the unlike interactions are calculated using simple interpolation formulae. Using the above relaxation, we calculate volume changes in the above alloys. It is observed that the simple model predicts values which are in reasonably good agreement with the experimental values in all cases. The calculated values are also compared with those obtained from the Vegard law. For Au-Ag alloy, our model reproduces both the correct sign and the magnitude of the volume change, whereas the Vegard law cannot even give the sign of the volume change. This shows the inherent strength of the present model.
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