氧在熔融SiO2中扩散的分子动力学模拟
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作者:
作者单位:

1.南京航空航天大学能源与动力学院,航空发动机热环境与热结构工业和信息化部重点实验室,南京 210016;2.南京航空航天大学能源与动力学院,江苏省航空动力系统重点实验室,南京 210016;3.中国海诚工程科技股份有限公司,上海 200031

通讯作者:

高希光,男,教授,博士生导师,E-mail: gaoxiguang@nuaa.edu.cn。

中图分类号:

TB321

基金项目:

国家自然科学基金(11972183)资助项目。


Molecular Dynamics Simulation of Oxygen Diffusion in Molten SiO2
Author:
  • SHI Xiaoting 1,2

    SHI Xiaoting

    Key Laboratory of Aero-engine Thermal Environment and Structure, Ministry of Industry and Information Technology, College of Energy and Power Engineering, Nanjing University of Aeronautics & Astronautics, Nanjing 210016, China;Jiangsu Province Key Laboratory of Aerospace Power System, College of Energy and Power Engineering, Nanjing University of Aeronautics & Astronautics, Nanjing 210016, China
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  • GAO Xiguang 1,2

    GAO Xiguang

    Key Laboratory of Aero-engine Thermal Environment and Structure, Ministry of Industry and Information Technology, College of Energy and Power Engineering, Nanjing University of Aeronautics & Astronautics, Nanjing 210016, China;Jiangsu Province Key Laboratory of Aerospace Power System, College of Energy and Power Engineering, Nanjing University of Aeronautics & Astronautics, Nanjing 210016, China
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  • ZHONG Yi 3

    ZHONG Yi

    China Haisum Engineering Co. Ltd., Shanghai 200031, China
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Affiliation:

1.Key Laboratory of Aero-engine Thermal Environment and Structure, Ministry of Industry and Information Technology, College of Energy and Power Engineering, Nanjing University of Aeronautics & Astronautics, Nanjing 210016, China;2.Jiangsu Province Key Laboratory of Aerospace Power System, College of Energy and Power Engineering, Nanjing University of Aeronautics & Astronautics, Nanjing 210016, China;3.China Haisum Engineering Co. Ltd., Shanghai 200031, China

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    摘要:

    在高温干燥的氧气环境中,SiC材料将氧化生成SiO2氧化膜,影响材料性能。SiO2在SiC上的生长由氧气通过氧化物的扩散控制。由于温度条件限制,传统实验方法很难测定氧气在高温氧化物中的扩散。本文采用分子动力学研究不同温度下氧在熔融SiO2中的扩散行为。基于Morse、L-J等势函数及其参数,模拟了高温下的无定形SiO2结构,计算获得了氧在950、1 100、1 200、1 300及1 400 ℃温度下的均方位移曲线及扩散系数,分析了温度对气体扩散的影响作用,拟合了温度相关的Arrhenius公式。研究结果可为SiC基及其复合材料的氧化行为研究提供参考。

    Abstract:

    In a high-temperature and dry oxygen environment, SiC materials will be oxidized to form SiO2 oxide layer, which affects the material performance. The growth of SiO2 on SiC is controlled by the diffusion of oxygen through the oxide layer. Due to the limitation of temperature conditions, it is not easy to measure the oxygen diffusion in high-temperature oxide with traditional experimental methods. Molecular dynamics(MD) simulation is used to study the diffusion behavior of oxygen in molten SiO2 at different temperatures. Based on the potential functions, such as Morse, L-J, etc, and their parameters, the amorphous SiO2 structure at high temperature is simulated. The mean square displacement (MSD)curves and diffusion coefficients of oxygen at 950, 1 100, 1 200, 1 300 and 1 400 ℃ are calculated. The effect of temperature on gas diffusion is analyzed by fitting the Arrhenius function. Through this study, it is expected to provide a reference to the oxidation behaviors of SiC-based ceramics and composites.

    表 1 SiO2势函数参数[13-14]Table 1 Potential function parameter of SiO2[13-14]
    表 3 SiO2结构特性计算结果Table 3 Calculation results of SiO2 structural feature
    表 4 分子动力学模拟结果Table 4 Results of MD simulation
    图1 分子动力学模拟模型Fig.1 Model of molecular dynamics simulation
    图2 高温无定形SiO2结构Fig.2 Structure of high temperature amorphous SiO2
    图3 SiO2对关联函数Fig.3 Correlation functions of SiO2 pair
    图4 950 ℃下系统的扩散过程Fig.4 Diffusion of the system at 950 ℃
    图5 不同温度下运行6 ns的扩散状态Fig.5 Diffusion state at different temperatures of 6 ns
    图6 氧气分布细节图Fig.6 Distribution detail of oxygen in the system
    图7 氧气均方位移曲线Fig.7 MSD curves of oxygen
    图8 Arrhenius关系曲线Fig.8 Arrhenius curve
    表 5 Arrhenius参数拟合结果对比Table 5 Comparison of Arrhenius parameter fitting results
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引用本文

时晓婷,高希光,钟毅.氧在熔融SiO2中扩散的分子动力学模拟[J].南京航空航天大学学报,2021,53(5):821-826

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  • 收稿日期:2020-10-30
  • 最后修改日期:2021-02-25
  • 在线发布日期: 2021-10-05
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