材料科学
共价键
债券定单
从头算
铝
磷酸盐玻璃
电子定域函数
分子动力学
磷酸铝
四面体
化学物理
粘结长度
结晶学
计算化学
晶体结构
电子
化学
复合材料
有机化学
物理
量子力学
兴奋剂
光电子学
作者
L. Stoch,Paweł Goj,Aleksandra Wajda,Agata Stoch
标识
DOI:10.1016/j.ceramint.2020.09.018
摘要
Phosphate glasses are an important group of materials for wide applications. They have received attention as biomaterials, eco-fertilizers, in optoelectronic devices, waste immobilization, etc. The subject of the studies is binary Al2O3–P2O5 glass, seen by ab initio molecular dynamics simulations. In the paper, Mayer's Bond Order analysis was employed as a suitable tool to observe the changes in the network due to Al2O3 substitutions. As well as, the bonding properties across the atoms in the network, which were characterized by electron localization function. The basic structural properties of the glasses are presented. The simulations showed that oxygen atoms in [PO4] tetrahedrons create a weak covalent bond between the atoms. The interaction spreads across the whole phosphate network via bridging oxygens. Whereas, there is no such interaction between the atoms in [AlOx] polyhedrons. In the case of the Al2O3 rich glasses, there are evidence non-network oxygen atoms which influence the distribution of phosphate structural units predicted based on the O/P ratio. The possibility of estimation of the oxygens in an experiment is discussed. The atoms building the network are going to take specific values of the total bond orders and the glass network is an interplay between atoms' affinity to saturate bond orders and the glass network neutrality.
科研通智能强力驱动
Strongly Powered by AbleSci AI