Unveiling the structure of calcium borate glass by neutron diffraction, MAS-NMR, Raman and first-principles calculations
Unveiling the structure of calcium borate glass by neutron diffraction, MAS-NMR, Raman and first-principles calculations
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通过中子衍射、MAS-NMR、拉曼和第一性原理计算揭示硼酸钙玻璃的结构
DOI：
10.1016/j.ceramint.2023.11.412
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发表时间：
2024
影响因子：
5.2
通讯作者：
Zhu, Fayan
中科院分区：
文献类型：
--
作者：
Song, Lulu;Feller, Steve;Hawbaker, Harry;Yin, Wen;Li, Wu;Hannon, Alex C.;Zhou, Yongquan;Xu, Juping;Zhu, Fayan
硼酸钙玻璃是一个具有挑战性的系统，由于丰富的硼酸盐单元和可变的硼配位数，因此它们也是学术研究的特别兴趣。本研究采用中子衍射、固体魔角旋转核磁共振（MAS-NMR）和拉曼光谱等方法，结合第一性原理计算、经验势结构精化（EPSR）模拟，对xCaO·（1-x）11B2O3玻璃的结构进行了研究。还测量了诸如密度和玻璃化转变温度的性质数据，以研究结构变化对玻璃性质的影响。采用结构单元、原子对键长、配位数、环结构、链结构和空穴分布等方法对硼酸钙玻璃的结构进行了分析。最值得注意的是，原子标记方法在结构分析过程中起着关键作用。通过这种方法得到了一些新的结论。例如，CaO含量的增加主要导致玻璃结构中BO向NBO的转化，而对BO3和BH4-的含量影响不大。该结果进一步导致Ca-NBO相互作用的增加。有趣的是，Ca-NBO和B-NBO的键长分布比Ca-BO和B-BO的键长分布短，因此玻璃结构变得更致密。揭示了钙硼玻璃密度小于晶体密度的结构原因。该研究有助于揭示硼酸钙玻璃的结构，探索硼酸钙玻璃结构与性能之间的相关性，为开发更有价值的非晶材料提供有价值的参考。
Calcium borate glass is a challenging system, due to the rich variety of borate units and alterable boron coordination number, and hence they are also of particular interest for academic study. In this study, neutron diffraction, solid-state magic angle spinning nuclear magnetic resonance (MAS-NMR) and Raman spectroscopy were combined with first-principles calculations, experience potential structure refinement (EPSR) simulations to investigate the structure ofxCaO·(1-x)11B2O3glass. Property data such as density and glass transition temperature were also measured to study the impact of structural changes on the properties of glasses. The structure of calcium borate glass was analyzed using various methods including structural unit, atomic pair bond length, coordination number, ring structure, chain structure and cavity distribution. Most notably, the atomic labeling method plays a key role in the structural analysis process. Through this method some new conclusions were obtained. For example, the increase of CaO content mainly leads to the conversion of BO to NBO in the glass structure, and has little effect on the content of BO3and BØ4-. This result further leads to an increase in Ca-NBO interactions. Interestingly, the bond length distribution of Ca-NBO and B-NBO is shorter than that of Ca-BO and B-BO, so the glass structure becomes denser. The structural reason why the density of calcium borate glass is less than the crystal density was also revealed. This study contributes to unveiling the structure of calcium borate glass and exploring the correlation between the structure and properties of calcium borate glass, which provides a valuable reference for developing more valuable amorphous materials.
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影响因子：
4
作者：
A. Osipov;L. Osipova
通讯作者：
A. Osipov;L. Osipova
影响因子：
3.5
作者：
N. Lower;J. Mcrae;H. Feller;A. R. Betzen;Shalini Kapoor;M. Affatigato;S. Feller
通讯作者：
N. Lower;J. Mcrae;H. Feller;A. R. Betzen;Shalini Kapoor;M. Affatigato;S. Feller
影响因子：
3.5
作者：
P. J. Bray
通讯作者：
P. J. Bray
高分辨率固体核磁共振探测硼酸锂玻璃的离子电导率和局部结构
DOI：
--
发表时间：
2018
期刊：
影响因子：
--
作者：
V. Montouillout;H. Fan;L. Campo;S. Ory;A. Rakhmatullin;F. Fayon;M. Malki
通讯作者：
M. Malki
影响因子：
3.5
作者：
Jessica R. Berryman;S. Feller;M. Affatigato;M. Kodama;Ben Meyer;Steve W. Martin;F. Borsa;S. Kroeker
通讯作者：
S. Kroeker