【摘 要】
：
The computational crystallography is proposed. Its basic concept and research method are systematically introduced, with aluminum-based spinel (ABS) as an examp
【机 构】
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Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai College of Finance,Shanghai Inst
【出 处】
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Science in China(Series E:Technological Sciences)
论文部分内容阅读
The computational crystallography is proposed. Its basic concept and research method are systematically introduced, with aluminum-based spinel (ABS) as an example, through (ⅰ) se-lecting basic crystal structural unit, (ⅱ) determining the mathematical expression of crystal struc-ture, (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.
Its basic concept and research method are systematically introduced, with aluminum-based spinel (ABS) as an example, through (i) se-lecting basic crystal structural unit, (ii) determining the mathematical expression of crystal struc -ture, (iii) computing the stability energy of growth unit and finding out which is (favorable) 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.
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