Atomic ordering in Bi4Ge3O12 melt by reverse Monte Carlo simulations

V. Petkov, G. Yunchov

Research output: Contribution to journalArticlepeer-review

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Abstract

A three-dimensional structure model which well reproduces experimental structure functions for molten Bi4Ge3O12 and agrees with the results of EXAFS experiments has been constructed by reverse Monte Carlo simulations. From the model atomic configuration the partial atomic distribution functions, the partial coordination number and distance of molten Bi4Ge3O12 have extracted. It has been found that, on an atomic scale, molten Bi4Ge3O12 may well be described as an assembly of disconnected GeO4 tetrahedra dispersed in a medium of weakly correlated Bi and O atoms The structural differences between molten and crystalline Bi4Ge3O12 have also been discussed in an attempt to clarify the reasons that make the process of pure Bi4Ge3O12 crystals growth from the melt difficult.

Original languageEnglish
Pages (from-to)6145-6156
Number of pages12
JournalJournal of Physics: Condensed Matter
Volume8
Issue number34
DOIs
StatePublished - Aug 19 1996

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