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Title: Carbon-rich icosahedral boron carbide designed from first principles

The carbon-rich boron-carbide (B{sub 11}C)C-C has been designed from first principles within the density functional theory. With respect to the most common boron carbide at 20% carbon concentration B{sub 4}C, the structural modification consists in removing boron atoms from the chains linking (B{sub 11}C) icosahedra. With C-C instead of C-B-C chains, the formation of vacancies is shown to be hindered, leading to enhanced mechanical strength with respect to B{sub 4}C. The phonon frequencies and elastic constants turn out to prove the stability of the carbon-rich phase, and important fingerprints for its characterization have been identified.
Authors:
; ; ;  [1]
  1. Ecole Polytechnique, Laboratoire des Solides IrradiƩs, CEA-DSM-IRAMIS, CNRS UMR 7642, F-91120 Palaiseau (France)
Publication Date:
OSTI Identifier:
22311137
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BORON; BORON CARBIDES; CARBON; CHAINS; CHEMICAL BONDS; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; DENSITY FUNCTIONAL METHOD; MODIFICATIONS; STABILITY; VACANCIES