Li X-Z
Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, NE, 68588, United States.
Micron. 2019 Feb;117:1-7. doi: 10.1016/j.micron.2018.10.010. Epub 2018 Nov 2.
A new computer program, TEMUC3, has been developed for unit-cell determination of crystal phases using electron diffraction data. A graphic user-friendly interface was designed for the following operations, (i) a reciprocal lattice is reconstructed from a tilt series of electron diffraction patterns; (ii) a Niggli cell is generated from the two electron diffraction patterns in a tilt series; iii) a Niggli cell is generated from three electron diffraction patterns, in which each pair shares a common reflection vector; (iv) a conventional unit-cell is converted from a Niggli cell; (v) a unit-cell is refined from a set of reflections. The application of TEMUC3 is further elucidated in three examples. A brief discussion on the generation of a primitive cell from electron diffraction data and the cell reduction in reciprocal and direct space is presented.
已开发出一种名为TEMUC3的新计算机程序，用于利用电子衍射数据确定晶体相的晶胞。设计了一个图形用户友好界面用于以下操作：(i)从电子衍射图案的倾斜系列重建倒易晶格；(ii)从倾斜系列中的两个电子衍射图案生成一个尼格利晶胞；(iii)从三个电子衍射图案生成一个尼格利晶胞，其中每对图案共享一个公共反射矢量；(iv)将常规晶胞从尼格利晶胞转换而来；(v)从一组反射中精修晶胞。在三个示例中进一步阐明了TEMUC3的应用。还简要讨论了从电子衍射数据生成原胞以及在倒易空间和正空间中的晶胞缩减。
