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Issue 3, 2016
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Novel superhard B–C–O phases predicted from first principles

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Abstract

We explored the B–C–O system at pressures in the range 0–50 GPa by ab initio variable-composition evolutionary simulations in the hope of discovering new stable superhard materials. A new tetragonal thermodynamically stable phase B4CO4, space group I[4 with combining macron], and two low-enthalpy metastable compounds (B6C2O5, B2CO2) have been discovered. Computed phonons and elastic constants show that these structures are dynamically and mechanically stable both at high pressure and zero pressure. B4CO4 is thermodynamically stable at pressures above 23 GPa, but should remain metastable under ambient conditions. Its computed hardness is about 38–41 GPa, which suggests that B4CO4 is potentially superhard.

Graphical abstract: Novel superhard B–C–O phases predicted from first principles

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Publication details

The article was received on 08 Sep 2015, accepted on 01 Dec 2015 and first published on 21 Dec 2015


Article type: Paper
DOI: 10.1039/C5CP05367F
Phys. Chem. Chem. Phys., 2016,18, 1859-1863

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    Novel superhard B–C–O phases predicted from first principles

    S. Wang, A. R. Oganov, G. Qian, Q. Zhu, H. Dong, X. Dong and M. M. Davari Esfahani, Phys. Chem. Chem. Phys., 2016, 18, 1859
    DOI: 10.1039/C5CP05367F

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