2024/09/25 by Kouhei Okitsu, Okitsu, Kouhei
Materials Science · Physics and Astronomy · #34L20 (Primary) 65L15 #42A38 #65T50 (Secondary) #Biomolecules (q-bio.BM) #Computational Physics (physics.comp-ph) #Crystallography and Radiation Phenomena #FOS: Biological sciences #FOS: Physical sciences #I.6.1 #Mathematical Physics (math-ph) #Medical Physics (physics.med-ph) #X-ray Diffraction in Crystallography
paper · pdf · doi:10.48550/arxiv.2409.17211
openalex publication_date 2024/09/25 · openalex created_date 2024/10/27 · openalex updated_date 2026/07/28
Behavior of X-rays diffracted in a perfect or quasi-perfect crystal can be described by the dynamical theory of X-ray diffraction. Study on the two-beam cases in which only transmitted and one reflected X-ray beams are strong has a history of one hundred years. However, the population of researchers who study on the multiple-beam cases (n-beam cases) in which more than two beams are simultaneously strong is small. The present author has derived the Takagi-Taupin (T-T) dynamical theory that can be applied to the n-beam cases, coded the computer programs to solve it and experimentally verified them by using the synchrotron X-rays. The equivalence between the Ewald-Laue (E-L) and the T-T dynamical theories described by the Fourier transform also for the n-beam cases is explicitly verified in the present paper. Further, the methods of the computer simulations and the experiments are also described. Furthermore, a hypothesis concerning the too large values of R-factor in protein crystallography is also described. This might be extremely important in protein crystallography in the future.