伊利石1M多型结构模型的构建及其XRD模拟-硅酸盐学报.PDF

43 8 Vol. 43 No. 8 2 0 1 5 8 JOURNAL OF THE CHINESE CERAMIC SOCIETY August 2015 DOI 10.14062/j.issn.0454-5648.2015.08.01 1M XRD 1 1,2 1 ( 1. 030024 2. 030024) K (Si ,Al )(Fe ,Al ,Mg )O (OH) MS 1M-tv() 1.43 6.90 1.10 0.40 3.27 0.33 20 4 1M-cv()UUF X 1M ; ; X P573 A 2015 Structure Modeling of Illite-1M and its XRD Simulation WANG Jin, FANG Xiaohong, ZENG Fangui (1. Department of Earth Science and Engineering, Taiyuan University of technology, Taiyuan 030024, Shanxi, China; 2. Key Laboratory of Interface Science and Engineering in Advanced Materials of Taiyuan Uneversity of Technologym, Ministry of Education, Taiyuan 030024, Shanxi, China) Abstract: In a general formula of illite, K (Si ,Al )(Fe ,Al ,Mg )O (OH) , two crystal structures of illite-1M, 1.43 6.90 1.10 0.40 3.27 0.33 20 4 i.e., 1M-tv(trans-vacant) and 1M-cv(cis-vacant), were modeled by asoftware named Materials Studio, respectively.The UUF forcefield was used to obtain theiroptimal configurations.The X-ray diffraction(XRD) patterns were simulated based on the non-optimized and optimizedconfigurations, respectively.Thesimulated XRD patterns are in good agreement withthereported experimental and theoretical data, indicating that thetwo modeled structures are reasonable. Key words: Illite; structure; transvacant; cisvacant;X-ray diffraction