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Method for identifying local structure of amorphous alloy

An amorphous alloy, local technology, applied in the field of materials science, can solve the problems of inability to uniquely determine clusters, sensitive to thermal disturbances, poor stability, etc., to achieve stable structure identification, insensitive to thermal disturbances, and intuitive contrast effects.

Active Publication Date: 2018-07-06
ANHUI UNIVERSITY OF TECHNOLOGY
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, this method also has many problems
For example, the Voronoi indices of face-centered cubic (FCC) and hexagonal close-packed (HCP) clusters are both , so the Voronoi indices alone cannot distinguish between the two
It can be seen that the Voronoi index is degenerate to a certain extent, and cannot uniquely determine a cluster with a specific structure; moreover, the Voronoi index is too sensitive to thermal disturbance, and the Voronoi index will change slightly if the structure of the cluster changes slightly. Dramatic changes, and therefore extremely poor stability

Method used

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  • Method for identifying local structure of amorphous alloy
  • Method for identifying local structure of amorphous alloy
  • Method for identifying local structure of amorphous alloy

Examples

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Effect test

Embodiment 1

[0055] The local structure of a central atom Zr:

[0056] (1) Determine the voronoi neighboring atoms of the central atom, the central atom and 16 neighboring atoms constitute as follows Figure 6 The voronoi index of the cluster shown is , which does not correspond to any of the above four standard local configurations, so the voronoi index cannot be used to determine its local configuration. domain structure.

[0057] (2) Compared with the standard local configuration FCC. Select 12 atoms from 16 neighboring atoms, and traverse all possible combinations to determine the local configuration to be identified. The root mean square deviation Rmin of the standard local configuration FCC and all combinations of the local configurations to be identified is calculated respectively by formula (3), and the minimum Rmin=0.12074.

[0058] (3) Compared with the standard local configuration HCP. Select 12 atoms from 16 neighboring atoms, and traverse all possible combinations to deter...

Embodiment 2

[0063] The local structure of a central atom Cu:

[0064] (1) Determine the voronoi neighboring atoms of the central atom, the central atom and 13 neighboring atoms constitute as follows Figure 8 The voronoi index of the cluster shown is , which does not correspond to any of the above four standard local configurations, so the voronoi index cannot be used to determine its local configuration. domain structure.

[0065] (2) Compared with the standard local configuration FCC. Select 12 atoms from 13 neighboring atoms, and traverse all possible combinations to determine the local configuration to be identified. The root mean square deviation Rmin of the standard local configuration FCC and all combinations of the local configurations to be identified is calculated respectively by formula (3), and the minimum Rmin=0.11251.

[0066] (3) Compared with the standard local configuration HCP. Select 12 atoms from 13 neighboring atoms, and traverse all possible combinations to deter...

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Abstract

The invention discloses a method for identifying a local structure of an amorphous alloy. The method includes the steps that all standard cluster configurations in the amorphous alloy are firstly screened out and counted as M, wherein each standard configuration includes one central atom and Nm neighboring atoms ( wherein m is equal to 1, 2, ..., M); with the neighboring atoms as a mass point, a point set U consisting of Nm elements is constructed, wherein the point set is shown in the description; then any one of the atoms i in a simulation system is traversed, and Ni neighboring atoms are found out by using a Voronoi polyhedron partitioning method. The provided method for identifying the local structure of the amorphous alloy has high resolution and high stability and is an extremely accurate and expandable structure identification method.

Description

technical field [0001] The invention belongs to the technical field of material science, and in particular relates to a method for identifying local structures in amorphous alloys. Background technique [0002] According to the arrangement of internal atoms, solid matter can be roughly divided into two types: crystalline state and amorphous state. There are a wide variety of amorphous substances in nature, such as amber, resin, glass beads near craters, and some living organisms. Even most of the water in the universe exists in the form of amorphous, and many foods for human beings also exist in the form of amorphous. is amorphous. With the advancement of science and technology, there are more and more artificially synthesized amorphous substances, such as various oxide functional glasses, plastics, ceramics, photovoltaic films, amorphous semiconductors, amorphous superconductors, amorphous electrolytes and amorphous alloys, etc. Due to the lack of direction and saturatio...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16C10/00G16C20/20
Inventor 王建国赵慧李维火
Owner ANHUI UNIVERSITY OF TECHNOLOGY
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