Molecular-dynamics simulation method of predicting diffusion coefficient of combustion process of nano-multilayer film

Abstract

The invention provides a molecular-dynamics simulation method of predicting a diffusion coefficient of a combustion process of a nano-multilayer film. The method comprises the following steps: 1) constructing a nano-multilayer-film molecular-dynamics simulation model, and exporting a configuration file; 2) completing a control file; 3) using a molecular-dynamics method to calculate and output mean-square-displacement (MSD) data of each component; 4), drawing the MSD data as a curve of MSD versus step length; 5) calculating a slope of the MSD versus time; and 6), obtaining the diffusion coefficient by solving according to Einstein's law. According to the method, solving is carried out for the diffusion coefficient of each component of the nano-multilayer film, the problem that real-time atomic diffusion behaviors of the self-propagating reaction combustion process of the nano-multilayer film cannot be tested and analyzed by experiment means is solved, difficulty of program compilation is significantly reduced, atomic behaviors and processes of nano-connection are more accurately understood, and a reference is provided for structure design of nano-multilayer films through study on diffusion coefficients and diffusion behaviors of the multilayer films of different atomic proportions under different temperatures.

Description

technical field [0001] The invention belongs to the technical field of nano-connection, in particular to a method for calculating the diffusion coefficient of a nano-multilayer film combustion process based on molecular dynamics simulation. Background technique [0002] Nano-multilayer films have multiple interfaces. Due to the existence of nano-modulated structures and a large number of interfaces, they have special mechanical, magnetic, electrical and optical properties different from bulk materials and single-layer films. Therefore, they have been widely used in the field of nano-connection. application. At present, a large number of experimental studies have been carried out on the preparation, characterization and application of self-propagating reactive thin films. Although the resolution of the advanced transmission electron microscope can reach 0.1-0.3nm, because at the nanoscale, the interfacial reaction process of the multilayer film is controlled by thermodynamic...

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Problems solved by technology

Although the resolution of the advanced transmission electron microscope can reach 0.1-0.3nm, because at the nanoscale, the interfacial reaction process of the multilayer film is controlled by thermodynamic and kinetic factors, many diffusion phenomena and phase transition behaviors are difficult to test by means of experiments. Observation and analysis, the diffusion coefficient is an important parameter to study the diffusion behavior of nano-multilayer films during the connection process. It is difficult to measure the real-time diffusion coefficient and atomic diffusion behavior only by experimental methods. The basic understanding of material behavior is gradually becoming an indispensable and important means for the development of new materials

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