English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Rhenium diboride is a recently recognized ultra-incompressible superhardmaterial. Here we report the electronic (e), phonon (p), e-p coupling andthermal properties of ReB$_2$ from first-principles density-functional theory(DFT) calculations and neutron scattering measurements. Our calculated elasticconstants ($c_{11}$ = 641 GPa, $c_{12}$ = 159 GPa, $c_{13}$ = 128 GPa, $c_{33}$= 1037 GPa, and $c_{44}$ = 271 GPa), bulk modulus ($B$ $\approx$ 350 GPa) andhardness ($H$ $\approx$ 46 GPa) are in good agreement with the reportedexperimental data. The calculated phonon density of states (DOS) agrees verywell with our neutron vibrational spectroscopy result. Electronic and phononanalysis indicates that the strong covalent B-B and Re-B bonding is the mainreason for the super incompressibility and hardness of ReB$_2$. The thermalexpansion coefficients, calculated within the quasi-harmonic approximation andmeasured by neutron powder diffraction, are found to be nearly isotropic in $a$and $c$ directions and only slightly larger than that of diamond in terms ofmagnitude. The excellent agreement found between calculations and experimentalmeasurements indicate that first-principles calculations capture the maininteractions in this class of superhard materials, and thus can be used tosearch, predict, and design new materials with desired properties.

physical review. b, condensed matter and materials physics

Electronic, dynamical, and thermal properties of ultra-incompressible  superhard rhenium diboride: A combined first-principles and neutron  scattering study