{"title":"Structure of phosphate and iron-phosphate glasses by DFT calculations and FTIR/Raman spectroscopy","authors":"Pawel Stoch , Agata Stoch , Malgorzata Ciecinska , Ireneusz Krakowiak , Maciej Sitarz","doi":"10.1016/j.jnoncrysol.2016.07.027","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"450 ","pages":"Pages 48-60"},"PeriodicalIF":3.5000,"publicationDate":"2016-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.jnoncrysol.2016.07.027","citationCount":"112","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Non-crystalline Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S002230931630299X","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}
引用次数: 112
Abstract
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.
期刊介绍：
The Journal of Non-Crystalline Solids publishes review articles, research papers, and Letters to the Editor on amorphous and glassy materials, including inorganic, organic, polymeric, hybrid and metallic systems. Papers on partially glassy materials, such as glass-ceramics and glass-matrix composites, and papers involving the liquid state are also included in so far as the properties of the liquid are relevant for the formation of the solid.
In all cases the papers must demonstrate both novelty and importance to the field, by way of significant advances in understanding or application of non-crystalline solids; in the case of Letters, a compelling case must also be made for expedited handling.
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