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.
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