Study on the crystal structure of (Gd2-xCex)Ti2O7 (0 ≤ x ≤ 0.8) pyrochlore
Study on the crystal structure of (Gd2-xCex)Ti2O7 (0 ≤ x ≤ 0.8) pyrochlore
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(Gd2-xCex)Ti2O7(0≤x≤0.8)烧绿石晶体结构的研究
DOI：
10.1080/17436753.2016.1172167
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发表时间：
2016
影响因子：
2.2
通讯作者：
Zhang H. B.
中科院分区：
文献类型：
--
作者：
Zhang K. Q.;Liu C. G.;Li F. Z.;Yang D. Y.;Chen C.;Wu R. D.;Peng S. M.;Li Y. H.;Zhang H. B.
本文报道了（Gd2−xCex） ti2o7系列中氧化物的合成、表征和晶体结构分析研究，由于它们具有相似的物理和化学性质，Ce3+被用作Pu3+的替代品。本文通过溶液燃烧和高温煅烧，成功合成了一系列组成为（Gd2−xCex）Ti2O7（0≤x≤0.8）的焦绿石型晶体。通过x射线衍射分析和Rietveld精细化研究了样品的相纯度和晶体结构。结果表明，Ce3+在gd2ti2o7焦绿盐晶格中的溶解度为39.62 mol.-%。基于密度泛函理论，得到了计算得到的（Gd2−xCex）Ti2O7（x= 0,0.5, 1）的晶格参数和模拟XRD图谱。理论计算结果与实验结果吻合较好。此外，通过透射电子显微镜获得了（Gd2−xCex） ti2o7晶体的晶粒尺寸和显微结构的视觉信息。
Synthesis, characterisation and crystal structure analysis studies of oxides in (Gd2−xCex)Ti2O7series have been reported, Ce3+used as a surrogate for Pu3+because they have similar physical and chemical properties. In the present report, a series of pyrochlore-type crystal with composition (Gd2−xCex)Ti2O7(0 ≤x≤ 0.8) were successfully synthesised by the solution combustion followed by high temperature calcining. The phase purity and crystal structure of samples were investigated by X-ray diffraction analysis as well as Rietveld refinement. It was observed that the solubility of Ce3+in the lattice of Gd2Ti2O7pyrochlore is 39.62 mol.-%. The calculated lattice parameters and the simulated XRD patterns of (Gd2−xCex)Ti2O7(x= 0, 0.5, 1) were obtained based on the density functional theory. The results of theoretical calculation are quite consistent with the results of the experiment. Additionally, the grain size and the visual information about the microscopic structure of the (Gd2−xCex)Ti2O7crystals were obtained by transmission electron microscopy.