Science. 1994 Oct 7;266(5182):102-4. doi: 10.1126/science.266.5182.102.
An atomic structure model for a 25 degrees [001] symmetric tilt grain boundary in SrTiO(3) has been determined directly from experimental data with the use of high-resolution Z-contrast imaging coupled with electron energy loss spectroscopy. The derived model of the grain boundary was refined by bond-valence sum calculations and reveals candidate sites for dopant atoms in the boundary plane. These results show how the combined techniques can be used to deduce the atomic structure of defects and interfaces without recourse to preconceived structural models or image simulations.
利用高分辨率 Z 衬度成像结合电子能量损失光谱，直接从实验数据确定了 SrTiO(3) 中 25 度 [001] 对称倾斜晶界的原子结构模型。通过键价和计算对导出的晶界模型进行了细化，并揭示了晶界平面中掺杂原子的候选位置。这些结果表明，如何在不依赖于预设结构模型或图像模拟的情况下，结合使用这些技术来推断缺陷和界面的原子结构。
