Method for studying diffusion coefficients of water vapor and oxygen in amorphous silicon dioxide

A silicon dioxide and diffusion coefficient technology, applied in the field of diffusion coefficient research, can solve problems such as the inability to effectively calculate the diffusion coefficient of water vapor and oxygen, and achieve the effect of overcoming harsh research conditions and novel methods

Active Publication Date: 2020-06-02
NANJING UNIV OF AERONAUTICS & ASTRONAUTICS
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  • Abstract
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Problems solved by technology

[0006] In order to solve the problem that the diffusion coefficient of water vapor and oxygen in amorphous silica cannot be effectively calculated in the prior art, the present invention provides a research method for the diffusion coefficient of water vapor and oxygen in amorphous silica. Molecular dynamics method, to establish a simulation method for the diffusion process of water and oxygen in amorphous silica under high temperature (1000-1300 ° C) environment, from the perspective of micro and nano, it can display the diffusion process more vividly and three-dimensionally, and accurately predict the diffusion coefficient

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  • Method for studying diffusion coefficients of water vapor and oxygen in amorphous silicon dioxide
  • Method for studying diffusion coefficients of water vapor and oxygen in amorphous silicon dioxide
  • Method for studying diffusion coefficients of water vapor and oxygen in amorphous silicon dioxide

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Embodiment 1

[0047] A research method of water vapor and oxygen diffusion coefficient in amorphous silicon dioxide, comprising the following steps:

[0048] Step 1: Use Material Studio to build an initial model, set atom grouping and charge number;

[0049] Described step one comprises the following steps:

[0050] Use Material Studio software to export α-SiO 2 Unit cell model, build supercell (such as figure 1 As shown), Si atoms on both ends of the vertical Z direction are connected to O-H bonds to saturate the valence state of Si atoms, expand the area in the Z direction and place water molecules and oxygen molecules, establish a diffusion initial configuration, and set SiO 2 Charges of Si atoms, O atoms, H atoms in O-H, O atoms in water molecules, and H atoms in water molecules and export data files;

[0051] Step 2: Use lammps to write a script to simulate the melting process of silica;

[0052] Described step two comprises the following steps:

[0053] Select the simulation proc...

Embodiment 2

[0075] A research method of water vapor and oxygen diffusion coefficient in amorphous silicon dioxide, comprising the following steps:

[0076] Step 1: Use Material Studio software to export SiO 2 Unit cell model, based on which an 8×8×15 supercell (such as figure 1 As shown), the surface Si atoms at both ends of the Z direction are connected with O-H bonds to saturate the valence state of the Si atoms. Expand in the Z direction Place 50 water molecules and 50 oxygen molecules in the extended area, thus establishing A cubic box with a total of 9082 atoms. Set up SiO 2 The Si atom charge in the medium is 1.3e, the O atom charge is -0.65e, the H atom in O-H is 0.325e, the O atom in the water molecule is -0.82e, and the H atom is 0.41e. Export the data file.

[0077] Step 2: The unit of the simulation process is real, set periodic boundary conditions, and the truncation radius is

[0078] From crystalline SiO 2 The steps for preparing amorphous silica are: fixing H 2...

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Abstract

The invention discloses a method for studying diffusion coefficients of water vapor and oxygen in amorphous silicon dioxide, which comprises the following steps of: 1, establishing an initial model byusing Material Studio, and setting atomic groups and charge numbers; 2, compiling a script by using lammps, and simulating a melting process of silicon dioxide; 3, setting simulation parameters, andsimulating the diffusion process of water and oxygen in amorphous silicon dioxide; 4, performing data processing and analysis. According to the method, the diffusion coefficients of water vapor and oxygen in amorphous silicon dioxide can be accurately and effectively calculated, and a foundation is laid for establishment of an oxidation kinetic model; the atomic diffusion process is analyzed fromthe micro-nano scale, the atomic position change can be clearly and visually observed, and the means is novel; the method is suitable for simulation in different environments, overcomes the defects ofharsh experimental research conditions, huge consumption and the like, and is more economical and safer.

Description

technical field [0001] The invention belongs to the technical field of diffusion coefficient research, in particular to a method for researching the diffusion coefficient of water vapor and oxygen in amorphous silicon dioxide. Background technique [0002] Continuous silicon carbide fiber-reinforced silicon carbide ceramic matrix composites (SiC / SiC composites) have the characteristics of high specific strength, specific stiffness, high temperature resistance, corrosion resistance, and low density, and can effectively reduce the weight of hot-end components. Important candidate materials for engine hot-end components. Aeroengines use aviation kerosene as the main fuel, and its main components are hydrocarbons (C x h y ). C x h y A large amount of water vapor (about 10%) and carbon oxides will be produced after combustion with the external airflow from the compressor. When the SiC / SiC composite is exposed to oxygen-rich (O 2 ) and water vapor (H 2 O) in a high tempera...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G16C20/10G16C20/30
CPCG16C10/00G16C20/10G16C20/30
Inventor 孙志刚陈壮壮陈西辉宋迎东牛序铭熊严
Owner NANJING UNIV OF AERONAUTICS & ASTRONAUTICS
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