Molecular origin of auxetic behavior in tetrahedral framework silicates.

Recent analytical models for the Poisson's ratios (nu(ij)) of tetrahedral frameworks are applied to alpha-cristobalite and alpha-quartz for the first time. Rotation and dilation of the SiO4 tetrahedral subunits are considered. Each mechanism leads to negative nu(31) values, whereas negative and positive values are possible when they act concurrently. The concurrent model is in excellent agreement with experiment and explains the dichotomy between negative and positive nu(31) values in alpha-cristobalite and alpha-quartz, respectively. The predicted strain-dependent trends confirm those from molecular modeling.