Construction method for molecular dynamics geometric model of spinodal decomposition distribution

A technology of molecular dynamics and geometric model, which is applied in the field of molecular dynamics geometric model construction of amplitude modulation decomposition distribution, can solve the problems that the influence of porous structure on the performance of nanoporous materials cannot be reflected, and the microstructure is far apart.

Pending Publication Date: 2020-10-23
XI'AN UNIVERSITY OF ARCHITECTURE AND TECHNOLOGY
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Problems solved by technology

[0005] Most of the existing molecular dynamics simulations for porous materials only construct one or more spherical or cubic pores in the molecular dynamics model, which can only simulate the influence of porosity on the material, whic...

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  • Construction method for molecular dynamics geometric model of spinodal decomposition distribution
  • Construction method for molecular dynamics geometric model of spinodal decomposition distribution
  • Construction method for molecular dynamics geometric model of spinodal decomposition distribution

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Embodiment 1

[0044] A molecular dynamics geometric model construction method for amplitude modulation decomposition distribution, such as figure 1 shown, including the following steps:

[0045] Step 1. Based on the Cahn-Hilliard model, construct the phase field model of the system amplitude modulation decomposition, that is, the block concentration evolution model with time, including the following steps:

[0046] 1.1 Assume that a phase field model with a length, width and height of 60 lattice numbers is established, and a matrix of 60×60×60 is established is the initial concentration field; each element in the matrix is ​​the concentration of the block; the concentration of the block ranges from 0 to 1, and when the concentration of the block is 0 and 1, the block has two different phases.

[0047] The concentration of each block in the initialization concentration field is:

[0048]1.2 Use the five-point finite difference method to calculate the Laplacian operator of the current ...

Embodiment 2

[0084] Referring to the molecular dynamics geometric model construction method of the amplitude modulation decomposition distribution in Example 1, the porosity is respectively 10%, 20% and 40% metallic silver to construct the molecular dynamics geometric model data file conforming to the amplitude modulation decomposition distribution, and its Input LAMMPS for molecular dynamics stretching simulation, the results are as follows Figure 7 as shown, Figure 7 The middle ρ represents the porosity, and as the porosity increases, the tensile ultimate strength of the material decreases greatly. And it can be observed that the model with low porosity exhibits brittle fracture characteristics, while the model with high porosity shows ductile fracture. Further dislocation analysis of the model shows that the model with low porosity fractures directly after the immobile dislocation (Hirth dislocation and ladder bar dislocation) appears, while the high porosity model enters hardening a...

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Abstract

The invention belongs to the technical field of molecular dynamics of materials, and particularly relates to a construction method for a molecular dynamics geometric model of spinodal decomposition distribution. The method comprises the following steps: 1, constructing a phase field model of spinodal decomposition of a system based on a Cahn-Hilliard model, iterating the phase field model by usingMATLAB, and finally, outputting target concentration data of a block in a vtk format; 2, based on a Python environment, calling a vtk format file of the block target concentration data, and storing the file in the form of a built-in type, namely a dictionary, of a sequence in Python; 3, creating data files of the molecular dynamics geometric model, establishing a corresponding relationship between atomic coordinates and coordinates of blocks in the dictionary, setting a concentration threshold of the blocks, arranging the data files of the molecular dynamics geometric model according to the concentration threshold of the block, and outputting a new data file of the molecular dynamics model; and step 4, inputting the new data file of the molecular dynamics model into LAMMPS to perform molecular dynamics simulation. The method can be used for carrying out molecular dynamics simulation research on a porous nano-metal material.

Description

technical field [0001] The invention belongs to the technical field of molecular dynamics of materials, and in particular relates to a molecular dynamics geometric model construction method of amplitude modulation decomposition distribution. Background technique [0002] Molecular dynamics simulation is the use of computer to simulate the structure and behavior of atoms or molecules with atoms or molecules as the basic unit, so as to obtain various physical and chemical properties of atomic or molecular systems. Molecular dynamics simulation can efficiently simulate the scale of >10000 atoms on the desktop to describe the mechanical properties of atoms with relatively high prediction accuracy. [0003] LAMMPS (Large-scale Atomic / Molecular Massively Parallel Simulator) is a large-scale atomic and molecular parallel simulator, which is mainly used for some calculation and simulation work related to molecular dynamics simulation. LAMMPS can support million-level atomic and ...

Claims

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Application Information

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IPC IPC(8): G16C10/00G06F30/23
CPCG16C10/00G06F30/23
Inventor 姚尧黄琦
Owner XI'AN UNIVERSITY OF ARCHITECTURE AND TECHNOLOGY
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