The computational crystallography is proposed. Its basic concept and research method are systematically introduced, with aluminum-based spinel (ABS) as an example, through (i) selecting basic crystal structural unit, ...The computational crystallography is proposed. Its basic concept and research method are systematically introduced, with aluminum-based spinel (ABS) as an example, through (i) selecting basic crystal structural unit, (ii) determining the mathematical expression of crystal structure, (iii) computing the stability energy of growth unit and finding out which is (are) favorable one(s), and (iv) describing the formation process of crystal morphology. The morphology of ABS deduced from the computation is in excellent agreement with that from hydrothermal experiments.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.59832080).
文摘The computational crystallography is proposed. Its basic concept and research method are systematically introduced, with aluminum-based spinel (ABS) as an example, through (i) selecting basic crystal structural unit, (ii) determining the mathematical expression of crystal structure, (iii) computing the stability energy of growth unit and finding out which is (are) favorable one(s), and (iv) describing the formation process of crystal morphology. The morphology of ABS deduced from the computation is in excellent agreement with that from hydrothermal experiments.
