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A method of constructing periodic polycrystalline structure of materials based on matlab mpt toolkit

A polycrystalline structure and periodic technology, applied in the fields of instrumentation, molecular entity identification, computational theoretical chemistry, etc., can solve the problems of not being able to meet the periodicity requirements of materials at the same time, slow execution speed, and occupying running memory, so as to reduce the number of atoms, The effect of reducing memory and improving efficiency

Inactive Publication Date: 2020-05-12
MATERIAL INST OF CHINA ACADEMY OF ENG PHYSICS
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Problems solved by technology

[0005] The purpose of the present invention is to provide a method for constructing a periodic polycrystalline structure of materials based on the matlab mpt toolkit, which mainly solves the problems in the prior art that the execution speed of the construction process is slow, the operating memory is occupied, and the periodicity requirements of the material cannot be met at the same time.

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  • A method of constructing periodic polycrystalline structure of materials based on matlab mpt toolkit
  • A method of constructing periodic polycrystalline structure of materials based on matlab mpt toolkit
  • A method of constructing periodic polycrystalline structure of materials based on matlab mpt toolkit

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[0027] The present invention provides a method for constructing a periodic polycrystalline structure of a material based on the matlab mpt toolkit. Taking the construction of a three-dimensional periodic polycrystalline structure of W material as an example, the construction process of the one-dimensional and two-dimensional periodic polycrystalline structures is the same. This will not be described in detail, and the construction of a three-dimensional periodic polycrystalline structure is as follows:

[0028] first step, such as figure 1 As mentioned above, according to the three-dimensional (x, y, z) direction lengths of the polycrystalline structure being 1, 2, and 4 respectively, a first cuboid structure is established, and the neighbor distance correction coefficient β is set to 0.9, and within the first cuboid structure Randomly generate 10 crystal nucleus points.

[0029] In the second step, copy 26 of the first cuboid structures, and form a second cuboid structure ce...

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Abstract

The invention discloses a method for establishing periodic polycrystalline structures of materials based on an mpt tool kit. The method comprises the steps that first cube structures are established,neighbor distance correcting coefficients are set, and n crystal nucleus points are randomly produced; 3m-1 first cube structures are copied, and second cube structures are formed; a space division function is called to conduct space division on all crystal nucleus points; any crystal nucleus point in the first cube structures is used as a basic point, and the residual crystal nucleus points rotate along the three-dimensional axis at angles of fai1, fai2 and fai3 to obtain atom arrangement structures; atom filling judgment function pairs of the atom arrangement structures are called for selection, and transitional polycrystal atom structures are obtained; first neighbor distances of all atoms in the transitional polycrystal atom structures are obtained, atoms with first neighbor distancessmaller than neighbor distance correcting coefficients are remoted, and the periodic polycrystalline structures are obtained. The method has the advantages that the execution speed is high, program editing is simple and convenient, running memory occupation is small, established crystal structures are reliable and the like.

Description

technical field [0001] The invention relates to the technical field of material structure modeling, in particular to a method for constructing a periodic polycrystalline structure of a material based on a matlab mpt toolkit. Background technique [0002] Molecular dynamics is a comprehensive technique combining physics, mathematics and chemistry. Molecular dynamics is a set of molecular simulation methods, which mainly rely on Newtonian mechanics to simulate the motion of the molecular system, so as to draw samples in the system composed of different states of the molecular system, so as to calculate the configuration integral of the system, and use the structure Based on the results of type integration, the thermodynamic quantities and other macroscopic properties of the system are further calculated. Molecular dynamics simulation is an important means to reveal the microscopic mechanism and mechanism of various properties of polycrystalline materials. Reasonable construct...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00G16C20/20
CPCG16C10/00G16C20/20
Inventor 黄河蒙大桥高博陈长安
Owner MATERIAL INST OF CHINA ACADEMY OF ENG PHYSICS
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