Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs Article

Wu, Z, Lu, K, Li, C et al. (2005). Reversed Monte Carlo simulation to XAFS spectra of liquid GeO2 polymorphs . T115 1088-1090. 10.1238/Physica.Topical.115a01088



cited authors

  • Wu, Z; Lu, K; Li, C; Wang, W; Niu, X; Uruga, T; Nomura, M

fiu authors

abstract

  • X-ray absorption fine structure (XAFS) spectra of Ge-K edge of liquid GeO2 polymorphs (quartz-type and rutile-type GeO2) at temperature 1126 °C were collected at Beijing Synchrotron Radiation Facility (BSRF) and Spring-8. Reversed Monte Carlo (RMC) method was used to simulate the XAFS spectra with k2 weight. More than 200 independent configurations were used to do statistic analysis. There are 3.7 oxygen atoms surrounding Ge with Ge-O bond length of 1.74?Å for rutile-type GeO 2 melt, and 3.6 oxygen atoms surrounding Ge with Ge-O bond length of 1.75?Å for quartz-type GeO2 melt. The long-range order was completely destroyed and partial short-range and intermediate-range order were kept in the two kinds of liquid GeO2 (at 1126 °C). Because partial Ge-O bonds were broken, the local atomic structures of liquid GeO 2 were reconstructed. Besides the four-folded Ge-O coordination, three-folded and five-folded coordinations were also found. The liquid structures of the two GeO2 polymorphs are similar but not the same. The averaged Ge-O-Ge and O-Ge-O coordination triangles are larger in QGeO 2 melt than in RGeO2 melt. © Physica Scripta 2005.

publication date

  • December 1, 2005

Digital Object Identifier (DOI)

start page

  • 1088

end page

  • 1090

volume

  • T115