Publication Date:
2020-03-05
Description:
We investigated the elastic properties of the HfV2O7 hightemperature phase, exhibiting negative thermal expansion, in a synergetic strategy of firstprinciple 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 longrange dispersion interaction, which may be induced by severe modification in the second-nearest neighbor OO bond distance as obtained upon compression. HfV2O7 is composed of HfO6, VO4, and V2O7 building blocks, whereby the latter is characterized by an increasing VO(V) bond length upon compression.
Electronic ISSN:
2073-4352
Topics:
Physics