Longo Alessandro, Giannici Francesco, Sciortino Luisa, Martorana Antonino
XMI, Department of Chemistry, Ghent University, Krijgslaan 281 S12, Ghent, East Flanders, 9000, Belgium.
Dipartimento di Fisica e Chimica, Università di Palermo, Viale delle Scienze, Palermo, I-90128, Italy.
Acta Crystallogr A Found Adv. 2020 Jan 1;76(Pt 1):84-91. doi: 10.1107/S2053273319014578.
An R-space approach to the simulation and fitting of a structural model to the experimental pair distribution function is described, to investigate the structural disorder (distance distribution and stacking faults) in close-packed metals. This is carried out by transferring the Debye function analysis into R space and simulating the low-angle and high-angle truncation for the evaluation of the relevant Fourier transform. The strengths and weaknesses of the R-space approach with respect to the usual Q-space approach are discussed.
描述了一种将结构模型模拟并拟合到实验对分布函数的R空间方法，以研究密排金属中的结构无序（距离分布和堆垛层错）。这是通过将德拜函数分析转换到R空间，并模拟低角度和高角度截断来评估相关傅里叶变换来实现的。讨论了R空间方法相对于常用Q空间方法的优缺点。
