A method for automatic modeling of twisted and tilted grain boundaries based on repeated lattice searching

An automatic modeling and tilting grain boundary technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve problems such as lack of models, inability to realize high-throughput model construction, and inability to realize automatic construction

Active Publication Date: 2018-12-14
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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  • A method for automatic modeling of twisted and tilted grain boundaries based on repeated lattice searching
  • A method for automatic modeling of twisted and tilted grain boundaries based on repeated lattice searching
  • A method for automatic modeling of twisted and tilted grain boundaries based on repeated lattice searching

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[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 a method for automatic modeling of twisted and tilted grain boundaries based on repeated lattice searching, belonging to the technical field of metal materials. The method consists of four parts, namely, automatic searching of heavy site lattices, automatic construction of a twisted grain boundary model, automatic construction of a tilted grain boundary model and automaticcalculation of coincidence degree of lattice. The method of the invention can construct twisted and inclined grain boundaries conforming to periodic boundary conditions in batch, so as to realize high-throughput material interface computational simulation, facilitate users to construct a large number of models to analyze material failure mechanism, and can understand the relationship between grainboundaries and dislocations on the microscopic scale, thereby providing 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 Applications(China)
IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 张瑞丰刘昭睿
Owner BEIHANG UNIV
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