Structure of phosphate and iron-phosphate glasses by DFT calculations and FTIR/Raman spectroscopy

Ireneusz Krakowiak , Paweł Stoch , Agata Stoch , Małgorzata Ciecińska , Maciej Sitarz


Phosphate glasses are very promising materials from the application and fundamental point of view. Properties of the glasses are strongly related to the structure which may be modified by various glass constituents. In the paper density functional theory calculations of simple phosphate structural units, chains build of them and iron-phosphate clusters are presented. Influence of a position of the unit in the chain is described. Structural changes of the units due to formation of bonds between non-bridging oxygens and iron atoms in different coordinations are shown. The optimized clusters are used then to calculate theoretical Raman and Fourier transform infrared spectra. The calculated spectra are then compared to the experimental results for an iron-phosphate glass from the pyrophosphate stoichiometry region. Finally the structural features of the glass are described.
Author Ireneusz Krakowiak IMRC
Ireneusz Krakowiak,,
- The Institute of Construction Machinery Engineering
, Paweł Stoch - AGH University of Science and Technology (AGH)
Paweł Stoch,,
, Agata Stoch - Institute of Electron Technology (ITE)
Agata Stoch,,
, Małgorzata Ciecińska - AGH University of Science and Technology (AGH)
Małgorzata Ciecińska,,
, Maciej Sitarz - AGH University of Science and Technology (AGH)
Maciej Sitarz,,
Journal seriesJournal of Non-Crystalline Solids, ISSN 0022-3093
Issue year2016
Publication size in sheets0.6
Keywords in EnglishPhosphate Glass ,DFT simulations, Glass structure, FTIR/Raman spectroscopy
Languageen angielski
Score (nominal)30
ScoreMinisterial score [Punktacja MNiSW] = 30.0, 29-11-2017, ArticleFromJournal
Ministerial score (2013-2016) [Punktacja MNiSW (2013-2016)] = 30.0, 29-11-2017, ArticleFromJournal
Publication indicators WoS Impact Factor [Impact Factor WoS]: 2016 = 2.124 (2) - 2016=1.926 (5)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.