On the Relationship of the Relative Intensity I₃ and a Cavity Number as Obtained from Computer Simulations

Abstract:

In this contribution a generalized picture of the cavity number behavior is obtained by means of molecular dynamics simulations and consequent free volume analysis. The cavity number obtained for free volume cavities defined by different probe radii shows a complex behavior with the temperature. The number of cavities determined by small probes drops with the temperature. The number of cavities determined by large probes increases. This complex behavior of the cavity number can be discussed with the distinct behavior of the relative intensity, as observed in the experiment, and a support for the most basic of assumptions, that the cavity number relates to the relative intensity, is given.

• Periodical: Materials Science Forum (Volume 733)
• Pages: 183-189
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.733.183
• Online since: November 2012
• Authors: Dušan Račko
• Keywords: I₃, Molecular Dynamic (MD), Positron Annihilation, Relative Intensity, Simulation

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