Diffraction effects from interstratified phyllosilicates have been studied extensively, and several computer programs such as NEWMOD© are available to facilitate interpretation of X-ray diffraction (XRD) profiles. However, accurate quantification of samples containing multiple interstratified phyllosilicate minerals is difficult due to the generally subjective nature of interpretations. More recent automated fitting interpretations require extensive computational effort, involving numerous calculations of profiles with different fitting-parameter values. Computational cost in time per calculation is the key factor influencing the overall efficiency of automated profile fitting. In general, the matrix methodology developed by Kakinoki and Komura is more efficient than the NEWMOD© architecture. A new matrix methodology was developed that reduces the number of matrix operations such as multiplication and addition, and these modifications improve calculation efficiency by up to a factor of three, with even greater improvement for small crystallite sizes (< 20 layers). A new computer program, ClayStrat, based on the modified matrix methodology, was developed to calculate one-dimensional XRD profiles from interstratified phyllosilicates along the Z direction.

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用于计算层间层状硅酸盐衍射强度分布的改进矩阵方法

层状层状硅酸盐的衍射效应已得到广泛研究，并且可以使用多种计算机程序（例如 NEWMOD©）来促进 X 射线衍射 (XRD) 分布的解释。然而，由于解释的普遍主观性，对含有多种层间层状硅酸盐矿物的样品进行准确量化是很困难的。最近的自动拟合解释需要大量的计算工作，涉及具有不同拟合参数值的轮廓的大量计算。每次计算的计算时间成本是影响自动轮廓拟合整体效率的关键因素。一般来说，由 Kakinoki 和 Komura 开发的矩阵方法比 NEWMOD© 架构更有效。开发了一种新的矩阵方法，可以减少乘法和加法等矩阵运算的次数，这些修改将计算效率提高了三倍，对于小晶粒尺寸（< 20 层）的改进甚至更大。开发了一种新的计算机程序 ClayStrat，它基于改进的矩阵方法，用于计算沿 Z 方向的层状层状硅酸盐的一维 XRD 谱。