Abstract
In order to analyse the cohesive and thermal properties of sodium cyanide-halide mixed crystals an Extended Three Body Force Shell Model (ETSM) has been applied by incorporating the effect of translational-rotational (TR) coupling. We have conducted theoretical research on cohesive and thermal properties, such as cohesive energy (, molecular force constant (f), compressibility (), Restrahlen frequency (, Debye temperature (D), Gruneisen parameter (), Moelwyn Hughes constants (F1) and the ratio of volume thermal expansion coefficient (v) to volume specific heat (Cv), as a function of temperature within the temperature range 50K T 300K at concentration x=0, 0.27, 0.58 and 1. The current model computations and the findings of the available experiments are in good agreement. The ETSM is a sufficiently realistic model and may be applied to a variety of other mixed crystals in this family.
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