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| An introduction to computational crystallography:the relationship between aluminum-based spinel structures and their morphologies | |
| 作者姓名： | 施尔畏 元如林 陈之战 郑燕青 童怀水 李汶军 仲维卓 |
| 作者单位： | Shanghai Institute of Ceramics，Chinese Academy of Sciences，Shanghai College of Finance，Shanghai Institute of Ceramics，Chinese Academy of Sciences，Shanghai Institute of Ceramics，Chinese Academy of Sciences，Donghua Institute of Technology，Shanghai Institute of Ceramics，Chinese Academy of Sciences，Shanghai Institute of Ceramics，Chinese Academy of Sciences Shanghai 200050，China，Shanghai 201209，China，Shanghai 200050，China，Shanghai 200050，China，Fuzhou 344000，China，Shanghai 200050，China，Shanghai 200050，China |
| 摘 要： | Computing technology is developing very fast and has permeated among many fields of sci-ence and technology, giving rise to many interdisciplinary subjects. Crystallography, originating from the activity of mining and smelting, has now become a comprehensive subject concerning crystal growth mechanism, chemical composition, structural morphology and physical properties and its research scope is widened by introducing many new achievements from basic sciences such as physics, chemistry, and math… |
An introduction to computational crystallography: the relationship between aluminum-based spinel structures and their morphologies |
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| Shi?Erwei,Yuan?Rulin,Chen?Zhizhan,Zheng?Yanqing,Tong?Huaishui,Li?Wenjun,Zhong?Weizhuo.An introduction to computational crystallography:the relationship between aluminum-based spinel structures and their morphologies[J].Science in China(Technological Sciences),2003,46(3):259-270. | |
| Authors: | Shi Erwei Yuan Rulin Chen Zhizhan Zheng Yanqing Tong Huaishui Li Wenjun Zhong Weizhuo |
| Affiliation: | 1. Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China 2. Shanghai College of Finance, Shanghai 201209, China 3. Donghua Institute of Technology, Fuzhou 344000, China |
| Abstract: | 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. |
| Keywords: | crystallography mathematical modeling and computing aluminum-based spinel (ABS) crystal |
| 本文献已被 CNKI 万方数据 SpringerLink 等数据库收录！ | |