Experimental and Theoretical Investigation of the Elastic Properties of HfV2O7

Abstract

We investigated the elastic properties of the HfV2O7 high-temperature phase, exhibiting negative thermal expansion, in a synergetic strategy of first-principle calculations and nanoindentation experiments performed on sputtered films. Self-consistent results were obtained for the measured elastic modulus (73 ± 14 GPa) and dispersion-corrected density functional theory calculations. The elastic properties of HfV2O7 are affected by long-range dispersion interaction, which may be induced by severe modification in the second-nearest neighbor O-O bond distance as obtained upon compression. HfV2O7 is composed of HfO6, VO4, and V2O7 building blocks, whereby the latter is characterized by an increasing V-O(-V) bond length upon compression.