Construction method for molecular dynamics geometric model of spinodal decomposition distribution

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 ...

AI Technical Summary

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, which is different from what is actually observed under the electron microscope. The microstructure of nanoporous materials is very different, which cannot reflect the influence of real porous structure on the performance of nanoporous materials

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