Physics – Condensed Matter – Materials Science
Scientific paper
1999-09-13
Physics
Condensed Matter
Materials Science
9 pages including 3 figures, accepted in Physical Review Letters
Scientific paper
10.1103/PhysRevLett.83.3230
The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\it ab initio} lattice-dynamical calculations performed for different structural models. This allows us to unambiguously determine the location of the carbon atom within the boron icosahedron, a task presently beyond X-ray and neutron diffraction ability. By examining the inter- and intra-icosahedral contributions to the stiffness we show that, contrary to recent conjectures, intra-icosahedral bonds are harder.
Baroni Sandra
Besson J. M.
Corso Andrea Dal
Lazzari Remi
Vast Nathalie
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