稀土锆酸盐焦绿石相结构的第一原理计算  

First-Principle Calculations of Rare Earth Pyrozirconate Structure

作　　者：张慧玲[1] 范群波[1] 王富耻[1] 张锋[1] 张红松[1] 

机构地区：[1]北京理工大学材料科学与工程学院,北京100081

出　　处：《稀有金属材料与工程》2007年第A02期556-559,共4页Rare Metal Materials and Engineering

基　　金：北京理工大学优秀青年教师基金(1040012040101)资助

摘　　要：基于第一原理,通过计算机模拟,对新型热障涂层粉体材料,即焦绿石结构稀土锆酸盐的相结构进行了较为深入的分析。通过比较不同稀土元素的焦绿石结构和Mulliken集居数,找出了由于稀土元素的掺入引起的原氧化锆晶格和原子间作用力的变化趋势,相关结果对于材料的本征热导率具有重要影响。XRD图谱和IR图谱的实验数据与本研究理论计算结果吻合良好,证实了本研究所建晶体结构的正确性。The structures of novel thermal barrier coating （TBC） materials, i.e. rare earth pyrozirconate, were analyzed based on first-principles through computer simulation. Pyrochlore structures with different rare earth elements, as well as Mulliken populations, were compared to find out the effect of rare earth elements on zirconia lattice distortion and interatomic action force, which have great influence on the intrinsic thermal conductivity. The calculated results are in good agreement with experimental results of XRD and IR, so the calculated structures are proved to be correct. The present modeling method and results can help to predict some essential thermal property, and contribute to the theory of selection, as well as design of TBC.

关 键 词：焦绿石 晶格畸变 原子间作用力 

分 类 号：TG111[金属学及工艺—物理冶金]