Alloy classification method and system based on atomic configuration

A technology of atomic configuration and classification method, applied in the field of materials science, can solve the problems of incomplete statistics of polyhedron edges, non-uniform values, data inconsistency, etc., and achieve the effect of small side length, compatible side length, and complete statistics.

Pending Publication Date: 2020-10-16
SHANDONG UNIV
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Problems solved by technology

For example, at different temperatures, the set of neighboring atoms of the central atom will change, and it is not a uniform value. If the method of bonding radius is used to determine the set of neighboring atoms of the central atom, this data is also needed when analyzing different data The corresponding atom type, experimental temperature value and other conditions, and due to the inconsistency of the data, it is prone to the problem of incomplete statistics of polyhedron edges

Method used

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  • Alloy classification method and system based on atomic configuration
  • Alloy classification method and system based on atomic configuration
  • Alloy classification method and system based on atomic configuration

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Embodiment 1

[0033] Such as figure 1 As shown, the present embodiment provides a method for classifying alloys based on atomic configuration, including:

[0034] S1: Construct a three-dimensional simulation model according to the distribution of alloy atoms, and construct a polyhedron with the vertical bisection plane connecting the central atom and the neighboring atoms;

[0035] S2: Obtain the number of polygons and the number of sides in the polyhedron according to the distribution of the sides of the polyhedron on the section of the three-dimensional simulation model, and construct a feature vector according to the number of polygons and the number of sides;

[0036] S3: Classify the eigenvectors, and judge the alloy type according to the type of eigenvectors with the largest number.

[0037] In this embodiment, the alloy structure contains atoms and polyhedrons surrounding atoms, and the polygons are identified and statistically assisted to analyze the type and performance of the all...

Embodiment 2

[0071] This embodiment provides an alloy classification system based on atomic configuration, including:

[0072] The simulation module is used to construct a three-dimensional simulation model according to the distribution of alloy atoms, and construct a polyhedron with the vertical bisection plane connecting the central atom and the neighboring atoms;

[0073] Statistical module, for obtaining the number of polygons and the number of sides in the polyhedron according to the distribution of the sides of the polyhedron on the section of the three-dimensional simulation model, and constructing a feature vector according to the number of polygons and the number of sides;

[0074] The judging module is used to classify the feature vectors, and judge the alloy type according to the largest number of feature vector types.

[0075] It should be noted here that the above-mentioned modules correspond to steps S1 to S3 in Embodiment 1, and the examples and application scenarios impleme...

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Abstract

The invention discloses an alloy classification method and system based on atomic configuration. The method comprises the following steps: constructing a three-dimensional simulation model according to alloy atom distribution, and constructing a polyhedron by using a vertical bisector of a connecting line of a central atom and a neighbor atom; obtaining the number of polygons and the number of edges in the polyhedron according to the distribution of the edges of the polyhedron on the section of the three-dimensional simulation model, and constructing a feature vector according to the number ofpolygons and the number of edges; and classifying the feature vectors, and judging the alloy type according to the most feature vector types. A closed polyhedron is formed by a vertical bisector of aconnecting line of a central atom and an adjacent atom of the central atom, and the feature vector of the polyhedron is formed by counting the surfaces and edges of the polyhedron, so that comprehensive counting and recognition of the number and distribution of the edges are realized, and the alloy type is accurately judged.

Description

technical field [0001] The invention relates to the technical field of material science, in particular to an alloy classification method and system based on atomic configuration. Background technique [0002] The statements in this section merely provide background information related to the present invention and do not necessarily constitute prior art. [0003] The arrangement of internal atoms in the alloy structure is centered on the atom, and the polyhedron surrounding the atom is used to represent the atomic configuration. The polygons are identified and counted according to the faces of the polyhedron representing the atomic configuration, and the hardness, ductility and other properties of the alloy are assisted in the analysis , to classify alloys. [0004] In the existing technology, the more commonly used technique is the successive cut construction method based on periodic boundary conditions. On the basis of the expansion of the transient conformation obtained b...

Claims

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Application Information

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IPC IPC(8): G16C60/00G06F30/20
CPCG16C60/00G06F30/20
Inventor 李晓磊贾寿安武玉欣秦敬玉李辉
Owner SHANDONG UNIV
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