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A new version of the RMC++ Reverse Monte Carlo programme, aimed at investigating the structure of covalent glasses

O. GEREBEN1, P. JÓVÁRI2, L. TEMLEITNER2, L. PUSZTAI2,*

Affiliation

  1. Ardeus Ltd., H-2030 Érd, Fenyőfa u.32 Hungary
  2. Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 49, Hungary

Abstract

A new version of the RMC++ Reverse Monte Carlo (RMC) software, with major modifications and additions, is introduced. The capabilities of the code are demonstrated on the example of Si40As25Te35 chalcogenide glass, for which simultaneous modelling of neutron and X-ray diffraction, as well as of (two sets of) EXAFS data is presented. By the extensive use of coordination constraints partial radial distribution functions (prdf) could successfully be separated..

Keywords

Structural modelling, Reverse Monte Carlo, Covalent glasses.

Submitted at: July 3, 2007
Accepted at: Oct. 15, 2007

Citation

O. GEREBEN, P. JÓVÁRI, L. TEMLEITNER, L. PUSZTAI, A new version of the RMC++ Reverse Monte Carlo programme, aimed at investigating the structure of covalent glasses, Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 10, pp. 3021-3027 (2007)