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Issue 13, 2017
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WB2: not a superhard material for strong polarization character of interlayer W–B bonding

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Abstract

In this work, the structure of WB2 synthesized at high pressure and high temperature (HPHT) was accurately determined by X-ray diffraction and Rietveld refinement. Its asymptotic Vickers hardness (Hv) value is 25.5 GPa which is much lower than the previous theoretical results (36–40 GPa). It is worth noting that the chemical bonds between the W layers and two different kinds of B layers show obvious polarization character based on the results obtained from X-ray photoelectron spectroscopy (XPS) and electron localization functions (ELFs), density of states (DOS), topological analysis of the static electron density and Mulliken population. This result can well clarify that WB2 is only a hard but not superhard material. Thus, a 3D network structure can not be formed between the W layers and the B layers which is previously predicted by theoretical calculations. Our results are helpful to understand the hardness mechanism and design superhard materials in TMBs.

Graphical abstract: WB2: not a superhard material for strong polarization character of interlayer W–B bonding

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Publication details

The article was received on 19 Jun 2016, accepted on 22 Aug 2016 and first published on 24 Aug 2016


Article type: Paper
DOI: 10.1039/C6CP04287B
Citation: Phys. Chem. Chem. Phys., 2017,19, 8919-8924
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    WB2: not a superhard material for strong polarization character of interlayer W–B bonding

    C. Wang, Q. Tao, S. Ma, T. Cui, X. Wang, S. Dong and P. Zhu, Phys. Chem. Chem. Phys., 2017, 19, 8919
    DOI: 10.1039/C6CP04287B

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