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伊利石1M 多型结构模型的构建及XRD 模拟
作者:王晋1 房晓红1 2 曾凡桂1 
单位:1. 太原理工大学地球科学与工程系 太原 030024  2. 太原理工大学 新材料界面科学与工程教育部重点实验室 太原 030024 
关键词:伊利石  结构  顺式 反式 X 射线衍射 
分类号:P573
出版年,卷(期):页码:2015,43(8):1162-1166
DOI:10.14062/j.issn.0454-5648.2015.08.20
摘要:

 基于伊利石的通用晶体化学式 K1.43(Si6.90,Al1.10)(Fe0.40,Al3.27,Mg0.33)O20(OH)4,在MS 软件下分别构建了1M-tv(顺式)1M-cv(反式)的晶体结构,并运用UFF 分子力场进行结构优化得到两种最优构型。对优化前后的构型进行X 射线衍射模拟,并与实验值和文献中的理论值进行对比,结果发现有很好的一致性,这说明所构建的伊利石1M 的两种晶体结构具有合理性。

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 In a general formula of illite, K1.43(Si6.90,Al1.10)(Fe0.40,Al3.27,Mg0.33)O20(OH)4, two crystal structures of illite-1M, i.e., 1M-tv(trans-vacant) and 1M-cv (cis-vacant), were modeled by a software named Materials Studio, respectively. The UFF force field wasused to obtain their optimal configurations. The X-ray diffraction (XRD) patterns were simulated based on the non-optimized andoptimized configurations, respectively. The simulated XRD patterns are in good agreement with the reported experimental andtheoretical data, indicating that the two modeled structures are reasonable.

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基金项目:
作者简介:
第一简介:王 晋(1987—),男,硕士研究生。 通信作者:房晓红(1965—),男,博士,副教授。
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