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Abstract: The five independent elastic constants of hexagonal $\beta$-eucryptite havebeen determined using density functional theory DFT total energycalculations. The calculated values agree well, to within 15%, with theexperimental data. Using the calculated elastic constants, the linearcompressibility of $\beta$-eucryptite parallel to the c-axis, $\chi c$, andperpendicular to it, $\chi a$, have been evaluated. These values are in closeagreement to those obtained from experimentally known elastic constants, butare in contradiction to the direct measurements based on a three-terminaltechnique. The calculated compressibility parallel to the c-axis was found topositive as opposed to the negative value obtained by direct measurements. Wehave demonstrated that $\chi c$ must be positive and discussed the implicationsof a positive $\chi c$ in the context of explaining the negative bulk thermalexpansion of $\beta$-eucryptite.



Autor: B. Narayanan CSM, I. E. Reimanis CSM, E. R. Fuller Jr. NIST, C. V. Ciobanu CSM

Fuente: https://arxiv.org/



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