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• W4205382723 startingPage "114650" @default.
• W4205382723 abstract "A new Cmcm structure of Nb2B is predicted by first-principles density functional theory calculations, which is energetically much superior to the previously proposed I4/m and I4/mcm structures. The theoretical elastic properties and phonon spectroscopy confirm that the Cmcm-Nb2B is stable at ambient pressure. The obtained density of states shows that Cmcm-Nb2B is metallic. According to the calculated Vicker hardness based on a semi-empirical method, we find that the Cmcm-Nb2B has a hardness value of 15.2 GPa. The 3D network B–B covalent bonds are critical to the mechanical properties of the structure." @default.
• W4205382723 created "2022-01-25" @default.
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• W4205382723 date "2022-02-01" @default.
• W4205382723 modified "2023-10-15" @default.
• W4205382723 title "Structure, stability, and mechanical properties of Nb2B under high pressure" @default.
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• W4205382723 doi "https://doi.org/10.1016/j.ssc.2021.114650" @default.
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