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)和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。
In a general formula of illite, K1.43（Si6.90,Al1.10）（Feo.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 was used to obtain their optimal configurations. The X-ray diffraction （XRD） patterns were simulated based on the non-optimized and optimized configurations, respectively. The simulated XRD patterns are in good agreement with the reported experimental and theoretical data, indicating that the two modeled structures are reasonable.
出处
《硅酸盐学报》
EI
CAS
CSCD
北大核心
2015年第8期1162-1166,共5页
Journal of The Chinese Ceramic Society
关键词
伊利石
结构
顺式
反式
X射线衍射
Illite
structure
transvacant
cisvacant
X-ray diffraction
