BaBO_3系列透氧材料最优成份规律的理论研究

本文利用第一性原理的密度泛函理论计算方法,对BaBO3系列透氧材料所涉及的4种结构（立方相、六方相、BaBO2和BaBO4）进行了几何优化模拟,得到了来自第4,第5和第6周期中48个B位元素替换后的优化结构,通过这4种虚拟相之间结合能的比较,了解B位元素在稳定立方相中的作用和规律,并讨论了B位元素对晶格稳定性和立方-六方相变的影响.结合实验数据总结分析,本文发现了现有的透氧材料最优透氧性能成份的范围和规律,为今后ABO3系列的透氧材料成份的定量优化设计提供一个理论指导.

Theoretical research on optimization ingredient regulation of BaBO_3 series hypoxic materials

First-principles method based on density functional theory is used to largely optimize simulations of BaBO3 series hypoxic materials involved in four kinds of geometric structure systematically（that is cubic phase,hexagonal phase,BaBO2,BaBO4,etc.） and we get 48 relevant virtual phase structures and the binding energy of the optimized structure with the B-site replaced by the elements ranging from the 4th,5th and 6th period.By comparing the binding energy of various virtual phases,we learn about the effect rules of B-site element on cubic phase stability and discuss its effect on lattice stability and cubic-hexagonal phase transition.By analyzing with the experimental data,we find out the optimized scope and rules of the composition and properties of the existing hypoxic materials.It supplys a theoretical conduction for quantitatively designing ABO3 series hypoxic materials.