“…This leads to a degradation of the reflectivity spectrum with respect to the ideal (mono-crystalline) case, and the largest experimental error is expected at the LO minima. In order to further confirm the polar configuration as the dominant one in B 4 C, we now compare the Raman spectrum measured on a single crystal [17] with the predictions of our calculations (Fig. 3).…”
mentioning
confidence: 99%
“…Unfortunately, a complete quantitative comparison is difficult due to mode broadening, especially at high frequency. However, two modes at 481 and 534 cm −1 are rather sharp [17], and they are properly accounted for only by the polar model, which predicts two peaks respectively at 498 and 543 cm −1 . The former is a rotation of the chain about an axis perpendicular to the [111] direction and the later is the librational mode of the icosahedron previously identified in α-boron [12].…”
The atomic structure of icosahedral B4C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate ab initio lattice-dynamical calculations performed for different structural models, 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.
“…This leads to a degradation of the reflectivity spectrum with respect to the ideal (mono-crystalline) case, and the largest experimental error is expected at the LO minima. In order to further confirm the polar configuration as the dominant one in B 4 C, we now compare the Raman spectrum measured on a single crystal [17] with the predictions of our calculations (Fig. 3).…”
mentioning
confidence: 99%
“…Unfortunately, a complete quantitative comparison is difficult due to mode broadening, especially at high frequency. However, two modes at 481 and 534 cm −1 are rather sharp [17], and they are properly accounted for only by the polar model, which predicts two peaks respectively at 498 and 543 cm −1 . The former is a rotation of the chain about an axis perpendicular to the [111] direction and the later is the librational mode of the icosahedron previously identified in α-boron [12].…”
The atomic structure of icosahedral B4C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate ab initio lattice-dynamical calculations performed for different structural models, 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.
“…[149]). The linewidth is even less than the resolution limit of the conventional Raman spectroscopy [80,148]. Model calculations were unable to describe this frequency [137,144,145].…”
Section: Phonon Propertiesmentioning
confidence: 99%
“…The exception is the so-called ghost peak at 527 cm −1 appearing in the Raman spectrum [147,148]. This band exhibits a very narrow linewidth; see Fig.…”
“…Like crystalline boron carbide, the boroncarbon alloys consist of an icosahedral network [1,8], where the icosahedra are composed of boron and carbon atoms. In contrast, the icosahedra in crystalline boron carbide, are almost exclusively constructed from boron atoms with the carbon atoms predominantly participating in the three atom chains that connect the icosahedral network [9][10][11][12][13][14][15][16]. The average crystallite size of the PECVD-grown alloys is approximately 100 Å [1,8].…”
Remmes, N.; Dowben, Peter A.; Ahmad, A.A.; Ianno, N.J.; Li, J.Z.; and Jiang, H.X., "The incorporation of Nickel and Phosphorus dopants into Boron-Carbon alloy thin films" (1998). Peter Dowben Publications. 105.
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