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

被引：156

作者：

Stoch, Pawel ^{[1
]}

Stoch, Agata ^{[2
]}

Ciecinska, Malgorzata ^{[1
]}

Krakowiak, Ireneusz ^{[3
]}

Sitarz, Maciej ^{[1
]}

机构：

[1] AGH Univ Sci & Technol, Fac Mat Sci & Ceram, Al Mickiewicza 30, PL-30059 Krakow, Poland

[2] Inst Electr Mat Technol, Krakow Div, Zablocie 39, PL-30701 Krakow, Poland

[3] Warsaw Univ Technol, Fac Automot & Construct Machinery Engn, Narbutta 84, PL-02524 Warsaw, Poland

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2016年 / 450卷

关键词：

Phosphate glass; DFT simulations; Glass structure; FTIR/Raman spectroscopy; MOLECULAR-ORBITAL CALCULATIONS; THERMAL-PROPERTIES; ELECTRONIC-STRUCTURE; INFRARED-SPECTRA; HYBRID DFT; DYNAMICS; FTIR; ALKALI; CRYSTALLIZATION; IMMOBILIZATION;

D O I：

10.1016/j.jnoncrysol.2016.07.027

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：48 / 60

页数：13

共 84 条

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