Method for researching diffusion properties of atoms in glass system based on molecular dynamics simulation

Abstract

The invention discloses a method for researching diffusion properties of atoms in a glass system based on molecular dynamics simulation. The method comprises the following steps that a box model of amorphous glass is built; the glass box model is geometrically optimized; molecular dynamics calculation is conducted on the geometrically optimized glass box model, and comprises that 1) high temperature relaxation is conducted, 2) the temperature is lowered from high temperature to low temperature continuously, 3) low temperature relaxation is conducted, and conformation track files under different temperature are output, the conformation track files output under different temperature are subjected to statistical analysis, mean square displacement (MSD) distribution of different atoms is output, and the diffusion coefficients of different atoms are obtained according to Einstein's law. The method adopts a molecular dynamic method to carry out statistical analysis on glass structures underdifferent temperature, solves the problem that the diffusion coefficients of the atoms of the glass under different temperature cannot be tested and analyzed by an experimental means through combination with the Einstein's law, is beneficial for more precise understanding of the diffusion behavior of the atoms in a glass forming process, and provides reference for analyzing and researching the microstructure of the glass.

Description

technical field [0001] The invention belongs to the field of glass materials, and in particular relates to a method for exploring the diffusion properties of atoms in a glass system based on molecular dynamics simulation. Background technique [0002] Glass material, as the most commonly used decorative material and building material in industrial buildings, has aroused the interest of many researchers. However, at present, most researchers' research on glass, a complex multi-component oxide, still focuses on improving properties by adjusting raw materials, but there is not much research and explanation on the microstructure of glass. However, during the glass forming process, changes in the internal structure of the glass and crystallization have a crucial impact on the performance of the glass. Therefore, it is very important to understand the microstructure of glass, especially the study of its structural characteristics in the molten state. [0003] With the advancemen...

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Problems solved by technology

However, at present, most researchers' research on glass, a complex multi-component oxide, still focuses on improving