Structural features and rare earth ion clustering behavior in lanthanum phosphate and aluminophosphate glasses from molecular dynamics simulations
Structural features and rare earth ion clustering behavior in lanthanum phosphate and aluminophosphate glasses from molecular dynamics simulations
复制标题
分子动力学模拟中磷酸镧和铝磷酸盐玻璃的结构特征和稀土离子聚集行为
DOI：
10.1016/j.jnoncrysol.2021.121330
复制
发表时间：
2022
影响因子：
3.5
通讯作者：
Du, Jincheng
中科院分区：
文献类型：
--
作者：
Tuheen, Manzila Islam;Du, Jincheng
本文报道了用分子动力学模拟揭示的含镧碱性磷酸盐和磷酸铝玻璃的中短程结构特征。研究了xLa_2O_3-(100-x)NaPO_2(x=0-7.5)和xLa_2O_3-yAl_2O_3-(100-x-y)NaPO_3(0≤x≤_5和5≤y≤_(15))两个系列玻璃的局部阳离子环境，并用偏分布函数、键角分布和氧配位数研究了它们的局部环境。结果表明，La-O的键距为∼x223C2.44；平均配位数为6.5-7，与基于中子和X射线衍射的实验结果一致。研究了Qn分布、网络连通性和多面体连接等中期结构特征。详细研究了La~(3+)离子在玻璃中的团簇行为，发现La~(3+)离子主要被阻止La~(3+)离子团簇的第二配位壳层中的PO4单元包围。结果表明，氧化铝的加入不会显著改变聚团行为。
This paper reports detailed short and medium range structural features of lanthanum oxide containing alkaline phosphate and aluminophosphate glasses revealed from molecular dynamics simulations. Two glass series xLa2O3-(100-x)NaPO2(x= 0–7.5) and xLa2O3-yAl2O3-(100-x-y) NaPO3(0 ≤x≤ 5 and 5 ≤y≤ 15) were studied and the cation local environments as a function of compositions in terms of partial distribution functions, bond angle distributions and oxygen coordination number investigated. It was found that La-O has a bond distance of ∼x223C2.44 Å and average coordination number 6.5-7, consistent with experimental findings based on neutron and X-ray diffractions. Medium range structure feactures such as Qndistribution, network connectivity and polyhedral linkages were studied. The clustering behavior of lanthanum ions in the glasses were investigated in detail and it was found that La3+ions are mainly surrounded by PO4units in the second coordination shell that prevented La3+ion from clustering. As a result, the addition of alumina does not significantly change the clustering behavior.
登录
查看更多内容
影响因子：
3.5
作者：
R. Anderson;T. Brennan;G. Mountjoy;R. J. Newport;G. Saunders
通讯作者：
R. Anderson;T. Brennan;G. Mountjoy;R. J. Newport;G. Saunders
DOI：
--
发表时间：
1984
期刊：
影响因子：
--
作者：
C. Nelson;D. Tallant;J. Shelnutt
通讯作者：
J. Shelnutt
镝铝磷酸盐玻璃原子结构的分子动力学模型
DOI：
10.1088/0953-8984/21/7/075102
发表时间：
2009
期刊：
Journal of Physics: Condensed Matter
影响因子：
--
作者：
Richard A. Martin;G. Mountjoy;R. J. Newport
通讯作者：
R. J. Newport
高硫酸盐含量的铝磷酸盐玻璃
DOI：
--
发表时间：
1994
期刊：
影响因子：
--
作者：
S. Stefanovsky;I. Ivanov;A. N. Gulin
通讯作者：
A. N. Gulin
含 ZrO2 钠钙硼硅酸盐玻璃的定量结构-性能关系 (QSPR) 分析。
影响因子：
3.3
作者：
Xiaonan Lu;L. Deng;S. Gin;Jincheng Du
通讯作者：
Jincheng Du