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• W2018936643 abstract "A thermodynamically stable $Ioverline{4}m2$ phase of superhard ${text{BC}}_{5}$ was predicted from exhaustive structural searches combined with first-principles structural optimizations. From the computed bulk and shear moduli, this phase is expected to be harder than the recently synthesized ${text{BC}}_{5}$ with the diamond structure. The stability and strength are attributed to multicenter B-C-B interactions when two B atoms are linked through a common C atom. The $Ioverline{4}m2$ phase is metallic and superconducting with an estimated superconducting critical temperature $({T}_{c})$ of 47 K. Another candidate structure with $Poverline{1}$ symmetry was obtained and this fits well to the reported x-ray diffraction pattern. B atoms in the $Poverline{1}$ structure are not linked together by C atoms which yields higher energy. $Poverline{1}$ and $Ioverline{4}m2$ structures have almost identical predicted hardness." @default.
• W2018936643 created "2016-06-24" @default.
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• W2018936643 date "2009-09-16" @default.
• W2018936643 modified "2023-10-17" @default.
• W2018936643 title "Crystal and electronic structure of superhard<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>BC</mml:mtext></mml:mrow><mml:mn>5</mml:mn></mml:msub></mml:mrow></mml:math>: First-principles structural optimizations" @default.
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• W2018936643 doi "https://doi.org/10.1103/physrevb.80.094106" @default.
• W2018936643 hasPublicationYear "2009" @default.
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