Experimental and Theoretical Investigation of the Elastic Properties of HfV2O7

Crystals

Philipp Keuter¹  Denis Music¹  Anna L. Ravensburg¹  Danilo J. Miljanovic¹  Jochen M. Schneider¹ 

[1] Materials Chemistry, RWTH Aachen University, Kopernikusstraße 10, 52074 Aachen, Germany;

关键词: negative thermal expansion;    flexible network structure;    elasticity;    sputtering;    density functional theory;   

DOI  :  10.3390/cryst10030172

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown