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An Automatic Modeling Method of Torsional and Tilted Grain Boundaries Based on Heavy Site Lattice Search

An automatic modeling and tilting grain boundary technology, which is applied in instrumentation, computer material science, design optimization/simulation, etc., can solve problems such as lack of models, inability to realize automatic construction, inability to calculate lattice coincidence, etc.

Active Publication Date: 2021-03-02
BEIHANG UNIV
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Problems solved by technology

However, the interface modeling still stays on a specific small index grain boundary, and the construction of twisted and inclined grain boundaries still stays in the construction of a single crystal according to the Miller index and then cutting to build a model. This will easily cause the model to be missing and cannot automatically build a model. , and it is impossible to calculate the coincidence degree of lattice, and it is impossible to realize high-throughput model construction

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  • An Automatic Modeling Method of Torsional and Tilted Grain Boundaries Based on Heavy Site Lattice Search
  • An Automatic Modeling Method of Torsional and Tilted Grain Boundaries Based on Heavy Site Lattice Search
  • An Automatic Modeling Method of Torsional and Tilted Grain Boundaries Based on Heavy Site Lattice Search

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Embodiment Construction

[0052] The present invention is described in detail below in conjunction with embodiment and accompanying drawing.

[0053] The present invention provides an automatic modeling method for torsional and inclined grain boundaries based on relocation lattice search, the method flow chart is as follows figure 1 As shown, the specific implementation includes the following steps:

[0054] (1) Read the necessary input files and preprocessing in the modeling process: two lammps data files including the total number of analyzed atoms, the size of the supercell grid, and the coordinates of each atom are defined as file 1 and file 2 respectively. In addition, the user is required to indicate atoms in different environments (for example, two carbon atoms of diamond) in file 1 and file 2. Read user parameters: maximum search range, maximum box size and maximum lattice mismatch. Expands the cell such that the cell size is just larger than the maximum pairing distance entered by the user. ...

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Abstract

The invention discloses an automatic modeling method for torsional and inclined grain boundaries based on relocation lattice search, and belongs to the technical field of metal materials. The method is composed of four parts, which are the automatic search of relocation lattice, the automatic construction of twisted grain boundary model, the automatic construction of inclined grain boundary model, and the automatic calculation of lattice coincidence degree. The present invention can build twisted and inclined grain boundaries conforming to periodic boundary conditions in batches to realize high-throughput material interface calculation and simulation, which is convenient for users to build a large number of models to analyze the failure mechanism of materials. The method of the present invention can understand grain boundaries on a microscopic scale The relationship between dislocations and dislocations provides favorable assistance to the design of new materials.

Description

technical field [0001] The invention belongs to the technical field of metal materials, and in particular relates to an automatic modeling method for torsional and inclined grain boundaries based on relocation lattice search. Background technique [0002] Most crystalline substances are composed of many grains, and the interface between grains with different orientations is called grain boundary, and the grain boundary is closely related to the dislocations that determine the plasticity of the material. Grain boundaries can generate dislocations, can absorb dislocations, and can hinder dislocation movement, so grain boundaries are closely related to material strength. In recent years, molecular simulation has become a hot topic, including research on dislocation nucleation mechanism, nanocrystal size effect, multilayer Membrane impact and other research directions. However, the interface modeling still stays on a specific small index grain boundary, and the construction of ...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F30/20G16C60/00
CPCG06F30/20
Inventor 张瑞丰刘昭睿
Owner BEIHANG UNIV
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