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

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

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 I4[combining macron], and two low-enthalpy metastab...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2016-01, Vol.18 (3), p.1859-1863
Hauptverfasser: Wang, Shengnan, Oganov, Artem R, Qian, Guangrui, Zhu, Qiang, Dong, Huafeng, Dong, Xiao, Davari Esfahani, M Mahdi
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container_end_page 1863
container_issue 3
container_start_page 1859
container_title Physical chemistry chemical physics : PCCP
container_volume 18
creator Wang, Shengnan
Oganov, Artem R
Qian, Guangrui
Zhu, Qiang
Dong, Huafeng
Dong, Xiao
Davari Esfahani, M Mahdi
description 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 I4[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.
doi_str_mv 10.1039/c5cp05367f
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title Novel superhard B-C-O phases predicted from first principles
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