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.
Longo, A., Giannici, F., Sciortino, L., Martorana, A. (2020). A real-space approach to the analysis of stacking faults in close-packed metals: Modelling and Q-space feedback Longo Alessandro. ACTA CRYSTALLOGRAPHICA. SECTION A, FOUNDATIONS AND ADVANCES, 76(1), 84-91 [10.1107/S2053273319014578].
A real-space approach to the analysis of stacking faults in close-packed metals: Modelling and Q-space feedback Longo Alessandro
Giannici, Francesco;Sciortino, Luisa;Martorana, Antonino
2020-01-01
Abstract
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.
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