TEMUC3, a computer program for unit-cell determination of crystalline phases in TEM experiments

摘要

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.