Stiffness and thermal expansion of ZrB₂: an ab initio study

The stiffness and thermal expansion coefficient of ZrB₂ are calculated within the density functional theory formalism. The stiffness tensor obtained here using the static finite strain technique is in good agreement with the results of resonant ultrasonic measurements and points to a possible misinterpretation of the experimentally obtained compression data. The methodology of evaluating thermal expansion coefficients from molecular dynamics simulations for small unit cells is validated for a number of systems: metals, semiconductors and insulators.