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Evolution of the vibrational spectra of single-component solids with pressure: some universalities

By Divya Srivastava and Subir K. Sarkar

Abstract

We have studied numerically the evolution of the zero temperature vibrational spectra of single-component solids with pressure using various model potentials with power law (type A) or exponential (type B) repulsive part. Based on these data and some semi-analytical calculations our principal results may be summarized as follows. For type A potentials: (i) The average frequency has a power law dependence on the pressure;(ii) The normalized vibrational density of states (NVDOS), with the average frequency as the unit of frequency, will saturate as the pressure keeps increasing. This asymptotic NVDOS is independent of the attractive component of the potential and hence define a universality class; and (iii) At higher pressures the Debye frequency and the average frequency have the same pressure dependence and this dependence is identical for the amorphous form and the two crystalline forms studied (FCC and HCP). For type B potentials, the above phenomenology will hold good to a good approximation over a wide range of intermediate pressures. We suggest a scaling form of the dispersion relations that would explain these observations. Various aspects of the evolution of sound speed with pressure are also studied. In particular we show that the Birch's law prescribing linear relationship between density and sound speed will hold good at very high pressures only in exceptional cases. We have also analyzed the data available in the literature from laboratory experiments and {\it ab initio} calculations and find that there is agreement with our conclusions which are derived from the study of model potentials. We offer explanation for this agreement.Comment: submitted to Phys. Rev.

Topics: Condensed Matter - Materials Science, Condensed Matter - Other Condensed Matter
Year: 2011
OAI identifier: oai:arXiv.org:1103.4436
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