Structural Study of Cubic Pyrochlores Based on Quantum Mechanical Simulation
According to the ideal A2B206O pyrochlore structure, the x value of O atom position is a variable parameter. In Bi1.5Zno.92Nbt1.5-xTaxO6.92 (BZNT) cubic pyrochlores, the x values alter with the different compositions of Nb/Ta ratio. In this work, a series of initial model for BZNT were established by analyzing X-ray diffraction data. Then three structure modifying methods, including Rietveld refinement, Rietveld refinement with energy and geometry optimization based on quantum mechanics, was employed to obtain the precise model by using Materials studio. And the reflectivity of BZNT was computed by quantum mechanical simulation based on refined models. Comparing the simulation results from different modifying models with the experimental results, the Rietveld refinement with energy optimization is the most accurate method than others for BZNT pyrochlores. From the simulation result, the different reflectivity corresponds well with the various positions of O atoms in BZNT pyrochlores.
Pyrochlore Bismuth zinc niobate tantalum Rietveld refinement geometry optimization
Xiaojun Xie Yonghong Cheng Hong Wang Qian Wang Xiaolin Chen Caixin Sun
State Key Laboratory of Electrical Insulation and Power Equipment,Xian Jiaotong University, Xian, Electronic Materials Research laboratory, Xian Jiaotong University,Xian, 710049, China
国际会议
杭州
英文
617-635
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）