Quick analysis method and system for ray diffraction of polyatomic system, terminal and medium

Abstract

The invention discloses a quick analysis method and system for ray diffraction of a polyatomic system, a terminal and a medium, and relates to the technical field of ray diffraction, and the key points of the technical scheme are as follows: establishing a two-dimensional or three-dimensional lattice point array of a real space numbered by fractal dimensions; determining the association between the atom and the closest real space lattice point; establishing an inverted space lattice point array corresponding to the diffraction experiment range and precision; carrying out approximate processing on a traditional algorithm by adopting Taylor expansion, and respectively summing variables of all dimensions to calculate the amplitude of inverted space lattice points; and taking the amplitude of the inverted space lattice point as input, and collecting the amplitude on any transfer momentum through interpolation calculation. According to the method, by adopting a Taylor expansion mode, the ray diffraction calculation based on the atomic position can be summed according to spatial dimension separation variables, each time of summing only relates to one dimension, and an approximate result with the accuracy increased according to an expansion order index is collected while the calculation amount is greatly reduced.

Description

technical field [0001] The invention relates to the technical field of ray diffraction, more specifically, it relates to a rapid analysis method, system, terminal and medium of polyatomic system ray diffraction. Background technique [0002] Ray diffraction is an important means to detect the microstructure of matter. Techniques such as solution X-ray diffraction analysis have been widely used in DNA structure analysis and other fields. Ray diffraction experiments and numerical simulation techniques that are only carried out in one dimension of the scattering angle have been developed. very mature. With the development of coherent X-ray light sources, it has gradually become possible to use multidimensional diffraction experiments to analyze the microstructure of substances, while the corresponding numerical simulation technology is still in the laboratory stage. Multi-dimensional diffraction can provide more micro- and mesoscopic information of materials, and its complexit...

AI Technical Summary

Problems solved by technology

Multi-dimensional diffraction can provide more micro- and mesoscopic information of materials, and its complexity is much higher than that of one-dimensional diffraction. Existing numerical simulation techniques cannot be directly transplanted

[0003] Among the existing multi-dimensional diffraction techniques, only coherent diffraction imaging related numerical simulation technology has been developed relatively maturely. The object concerned in coherent imaging is regarded as uniform inside each unit, while atoms are more like a point than a Uniform elements, so related numerical simulation techniques are difficult to transplant

However, the existing ray diffraction calculation methods based on atomic positions, such as L. Soulard, et al., Observation of phase transitions in shocked tinby molecular dynamics, 2020; Sun Wei, et al., Molecular dynamics simulation of the structure and properties of nanocrystalline copper , 1998, for each transferred momentum, summed for each atom, or even double summed for atom numbers, the computational cost increases rapidly as the system becomes larger, and the computational cost required to apply to micro-scale and mesoscopic substances Difficult to accept

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