Zero Thermal Expansion and Strong Covalent Binding of VB2 Compound
- 8 July 2021
- journal article
- research article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 60 (14), 10095-10099
- https://doi.org/10.1021/acs.inorgchem.1c01261
Abstract
Zero thermal expansion (ZTE) is an intriguing phenomenon by virtue of its peculiar lack of expansion and contraction with temperature. The achievement of ZTE in a metallic material is a desired but challenging task. Here we report the ZTE behavior of a single-phase metallic VB2 compound, stacking with the V and B atomic layers along the c direction (αV = 2.18 × 10–6 K–1, 5–150 K). Neutron powder diffraction demonstrates that the ZTE behavior is entangled in the direct blocking of the lattice expansion along all crystallographic directions with temperature. X-ray photoelectron spectroscopy and density functional theory calculations indicate that strong covalent binding adheres the nearest-neighbor B–B and V–B pairs, which is proposed to control the ZTE within both the basal plane and the c direction. An intimate correlation is revealed between the covalent binding and the lattice parameters. Our work indicates the opportunity to design metallic ZTE with strong chemical binding in the future.Funding Information
- Ministry of Science and Technology of the People's Republic of China (2020YFA0406202)
- National Natural Science Foundation of China (21731001, 21971009, 22090042)
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