The orthorhombic boride crystal family XYB$_{14}$, where X and Y are metal atoms, plays a critical role in a unique class of superhard compounds, yet there have been no studies aimed at understanding the origin of the mechanical strength of this comp
ound. We present here the results from a comprehensive investigation into the fracture strength of the archetypal AlLiB$_{14}$ crystal. First-principles, textit{ab initio}, methods are used to determine the ideal brittle cleavage strength for several high-symmetry orientations. The elastic tensor and the orientation-dependent Youngs modulus are calculated. From these results the lower bound fracture strength of AlLiB$_{14}$ is predicted to be between 29 and 31 GPa, which is near the measured hardness reported in the literature. These results indicate that the intrinsic strength of AlLiB$_{14}$ is limited by the interatomic B--B bonds that span between the B layers.
The perovskite crystal BaTiO3 is modeled using a first-principles based effective Hamiltonian and molecular dynamics simulations are performed to estimate the pyroelectric response. The electrocaloric temperature change, DeltaT, is calculated for dif
ferent temperatures and externally applied electric fields. It is found that it is possible to achieve a large DeltaT, around 5-6 K, for a relatively small electric field gradient, less than 100 kV/cm, if the applied fields have a small absolute magnitude.
