9 research outputs found
Elastic constants of beta-eucryptite: A density functional theory study
The five independent elastic constants of hexagonal -eucryptite have
been determined using density functional theory (DFT) total energy
calculations. The calculated values agree well, to within 15%, with the
experimental data. Using the calculated elastic constants, the linear
compressibility of -eucryptite parallel to the c-axis, , and
perpendicular to it, , have been evaluated. These values are in close
agreement to those obtained from experimentally known elastic constants, but
are in contradiction to the direct measurements based on a three-terminal
technique. The calculated compressibility parallel to the c-axis was found to
positive as opposed to the negative value obtained by direct measurements. We
have demonstrated that must be positive and discussed the implications
of a positive in the context of explaining the negative bulk thermal
expansion of -eucryptite.Comment: 3 eps figures, submitted for publicatio