Crystal and electronic structure of superhard BC5: First-principles structural optimizations

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.80.094106
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TypeArticle
Journal titlePhysical review. B, Condensed matter and materials physics
Volume80
Issue9
Pages094106-1094106-6; # of pages: 6
Subjectthermodynamically; structural optimizations; x-ray diffraction pattern
AbstractA thermodynamically stable I4̅ m2 phase of superhard BC5 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 BC5 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 I4̅ m2 phase is metallic and superconducting with an estimated superconducting critical temperature (Tc) of 47 K. Another candidate structure with P1̅ symmetry was obtained and this fits well to the reported x-ray diffraction pattern. B atoms in the P1̅ structure are not linked together by C atoms which yields higher energy. P1̅ and I4̅ m2 structures have almost identical predicted hardness.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number16705801
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Record identifiereff5ab79-33df-420e-b485-5a490d60e700
Record created2011-02-15
Record modified2016-05-09
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