Atomic structure and vibrational properties of icosahedral B$_4$C boron carbide

Preprint

13 September 1999

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9909182

Abstract

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.

Keywords

VIBRATIONAL PROPERTIES
NEUTRON DIFFRACTION
INTRA ICOSAHEDRAL
ATOMIC STRUCTURE
BORON CARBIDE
AB INITIO
CARBIDE

All Related Versions

Version 1, 1999-09-13, ArXiv
Published version: Physical Review Letters, 83 (16), 3230.

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