Elastic constants of polycrystalline Al and TiN calculated by an ab initio method within the local-density approximation

摘要

The three single-crystal elastic constants of the cubic materials Al and TiN were calculated by an ab initio method within the local-density approximation of density-functional theory. The values were compared with experiment and averaged by the Kroner method to give polycrystalline results. The results agree well with experiment.