Carbon-rich icosahedral boron carbide designed from first principles

Journal Article · Mon Jul 21 00:00:00 EDT 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4890841· OSTI ID:22311137

Jay, Antoine; Vast, Nathalie; Sjakste, Jelena; Duparc, Olivier Hardouin ^[1]

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1. Ecole Polytechnique, Laboratoire des Solides Irradiés, CEA-DSM-IRAMIS, CNRS UMR 7642, F-91120 Palaiseau (France)

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.

• OSTI ID: 22311137
• Journal Information: Applied Physics Letters, Vol. 105, Issue 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BORON
BORON CARBIDES
CARBON
CHAINS
CHEMICAL BONDS
COMPUTERIZED SIMULATION
CONCENTRATION RATIO
DENSITY FUNCTIONAL METHOD
MODIFICATIONS
STABILITY
VACANCIES