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Method for obtaining radial distribution of amorphous substance

A technology of radial distribution of amorphous substances, applied in the field of materials science, can solve problems such as error-prone calculations, difficulties in radial distribution of amorphous substances, and large calculations

Active Publication Date: 2016-01-06
ANHUI UNIVERSITY OF TECHNOLOGY
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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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

Method used

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  • Method for obtaining radial distribution of amorphous substance
  • Method for obtaining radial distribution of amorphous substance
  • Method for obtaining radial distribution of amorphous substance

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Experimental program
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Embodiment approach

[0106] The specific implementation is as follows:

[0107] For amorphous silicon, we experimentally measured the scattering intensity curve, the average atomic number density The initial approximation is x 0 =(2.0119,0,0,…,0), allowable error ε=0.1. According to the above method, it is successfully solved as follows: figure 2 The radial atomic number density is shown.

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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] RDF α ( r ) = Σ β = 1 N RDF α β ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 王建国杨浩潘冶
Owner ANHUI UNIVERSITY OF TECHNOLOGY
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