A method for obtaining the radial distribution of amorphous substances

Abstract

The invention discloses a method for obtaining radial distribution of an amorphous substance, and belongs to the field of material science. The method comprises the following steps: (1) determining a function in radial distribution required to be obtained, and giving an initial approximation x0 and a permissible error epsilon; (2) calculating a non-linear equation set: f(xk) and Nabla f(xk), if the ||f(xk)|| is less than the epsilon or if the || Nabla f(xk)|| is less than the epsilon, stopping calculation, and the xk is solution satisfying the precision, or else entering a step (3); (3) determining a sequence of iteration {xk} of the radial distribution solution of the amorphous substance; and (4) calculating a decline direction pk, and Hessian matrix functions sk and qk, if the formula, shown as the description, is greater than 0, entering the step (2), or else, setting Hk+1 to be I, and the unit matrix to be I, namely Hk+1= I, and then entering the step (2). The method can avoid interruption of calculation, and is high in accuracy and efficiency.

Description

technical field [0001] The invention relates to the field of material science, and more specifically relates to a method for obtaining radial distribution of amorphous substances. Background technique [0002] When we conduct material science research, we often need to study the radial distribution of substances. The radial distribution of amorphous substances is more complicated, such as silicon, etc. The radial distribution function of N-element amorphous substances is: [0003] [0004] where the skewed radial distribution function [0005] RDF αβ (r) = 4πr 2 ρ αβ (r) (2) [0006] where ρ αβ (r) refers to the number density of the βth atom at a distance r from the αth atom as the origin. obviously requires RDF α It is only necessary to obtain the atomic number density function ρ along the radial direction αβ (r) can be. In the past, people used Fourier transform to obtain the atomic number density, but this method must make assumptions about the unknown diffra...

AI Technical Summary

Problems solved by technology

[0037] In order to overcome the problems of difficulty in obtaining the radial distribution of amorphous substances, easy to make calculation errors, large amount of calculation, and low efficiency in the prior art, the present invention provides a method for obtaining the radial distribution of amorphous substances

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