论文标题
X射线和中子3D- $δ$ pdf的直接解释Yittria稳定的氧化锆
Direct interpretation of the X-ray and neutron 3D-$Δ$PDFs of yittria stabilized zirconia
论文作者
论文摘要
报告了X射线和中子衍射实验的三维差异对分布函数，YTTRIA稳定氧化锆（Zr $ _ {0.82} $ y $ _ $ _ {0.18} $ o $ $ $ $ _ {1.91} $）。我们对3D- $δ$ PDFS中的特征进行定量分析，以确定与空置相邻的氧离子沿$ \ langle沿$ \ langle 1,0,0 \ rangle $沿空置空缺的空置相邻的氧气转移0.515（5）〜。中子3D- $δ$ PDF显示出空缺沿$ \ langle \ frac {1} {2} {2}，\ frac {1} {2}，\ frac {1} {1} {2} \ rangle $的趋势，这是6倍均均衡的金属离子。
Three dimensional difference pair distribution functions from X-ray and neutron diffraction experiments are reported for yttria stabilized zirconia (Zr$_{0.82}$Y$_{0.18}$O$_{1.91}$). We use a quantitative analysis of the signatures in the 3D-$Δ$PDFs to establish that oxygen ions neighbouring a vacancy shift by 0.515(5)~Å along $\langle 1,0,0 \rangle$ towards the vacancy while metal ions neighbouring a vacancy shift by 0.269(2)~Å along $\langle 1,1,1 \rangle$ away from the vacancy. The neutron 3D-$Δ$PDF shows a tendency for vacancies to cluster along $\langle \frac{1}{2},\frac{1}{2},\frac{1}{2}\rangle$, which results in 6-fold coordinated metal ions.
