固体氧化物燃料电池电解质在力—电化学耦合场下断裂行为的研究
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摘要
在当前能源短缺的形势下，固体氧化物燃料电池以其高能量转化率及低污染等独特优势成为科研人员关注和研究的热点，作为其核心组件的电解质更是研究的重点。氧空位的存在是电解质能够传导氧离子的原因，而对处于复杂耦合场中的电解质而言，大量氧空位的存在必然对力学性能造成影响。特别地，当电解质中存在裂纹时，氧空位的浓度分布将发生改变，进而影响到电解质的断裂韧度，进一步导致电解质构件中的裂纹开裂和失效。要在材料的制备和使用中防止此类现象的发生，必须深入了解电解质在耦合场中的断裂特性。因此，本文利用分子动力学和多尺度的模拟方法，系统地分析了力—电化学耦合场作用下电解质GDC（氧化钆掺杂的氧化铈）的性能表征。论文主要包含了以下几个部分：
首先，简要介绍了分子动力学的相关算法，提出了电解质GDC的新势函数及对应的势参数。利用分子动力学方法系统研究了温度、掺杂浓度、外部载荷及晶界等因素对GDC中氧离子扩散行为的影响，发现工作过程中这些因素对氧离子的扩散能力有较为明显的影响。同时，结合模拟结果从微观角度解释了这些影响出现的原因。
其次，利用分子动力学对电解质GDC的单轴拉伸进行了系统的模拟。通过研究拉伸过程中晶体构型的变化，发现在拉伸载荷下GDC出现了相变行为；在此基础上深入研究了温度和掺杂浓度对GDC的相变行为、杨氏模量及断裂强度的影响，得到的模拟结果与实验现象的变化趋势大体相似，并从微观尺度深入解释了相关现象。
利用分子动力学方法，研究了含裂纹GDC的裂纹扩展行为。对比模拟结果和宏观断裂现象，发现两者在GDC的断裂模式及裂纹尖端应力场的分布上有较大相似性；当裂纹模型取不同晶向时，拉伸初期裂尖出现了局部的塑性变形或位错发射，但最终的破坏模式仍为典型的脆性断裂。在此基础上，研究了室温范围内，掺杂浓度的增加对GDC开裂模式及临界开裂应力的影响。
最后，利用多尺度方法模拟了非化学计量GDC在力—电化学耦合场下的裂纹扩展行为并计算了对应的断裂韧度，建立了GDC在多场耦合下的断裂模型。通过系统的模拟研究了电解质膜体两侧氧分压及外电势对氧空位浓度分布的影响；同时探讨了裂纹尖端应力场和氧空位浓度分布的耦合作用对GDC断裂韧度的影响，发现耦合作用下，氧空位会随着外部载荷的增加在裂尖处发生聚集并明显降低材料的断裂韧度。
With the increasingly severe environmental pollution and energy shortage, SolidOxide Fuel Cells (SOFCs) have attracted extensive attention for their high powerefficiency and low pollution. As the key component, electrolyte is especially thefocus of research. The conductivity of the electrolyte is due to the presence of theoxygen vacancies in the material. In the complicated coupled-fields, the mechanicalproperties of the electrolyte are inevitably affected by oxygen vacancies. Especiallyfor the electrolyte with crack, the distribution of oxygen vacancies would be affected,and then the fracture toughness of the material. In the thesis, molecular dynamics(MD) simulation and multi-scale method are introduced to study the mechanicalproperties of GDC (gadolinia-doped ceria) systematically, and the main contents areincluded as follows:
First, the basic theory and algorithms of molecular dynamics are described, andthe potentials of GDC are presented. The diffusion behaviors of oxygen ions in theelectrolyte are studied by using md simulations. According to the simulated resluts,the diffusivity of oxygen ions is influenced obviously by temperature, dopingconcentration, external load and grain boundary, meanwhile, these specialphenomenons are explained from micromorphology.
Secondly, the deformation behaviors of GDC under uniaxial tensile loading aresimulated by means of md method. The phase transformations of GDC are observedduring the tension process by analyzing the crystal configurations. On this basis, theeffects of temperature and doping concentration on Young’s modulus and the fracturestrength of GDC are investigated, the simulated and experimental results agree well.
Then, the GDC model with crack is studied by md simulation. Based on thesimulated results, the fracture mode and distribution of stress field are similar to themacroscopic fracture. During the whole process, localized plastic deformation anddislocation emission can be observed at the early stage, but the failure modes ofdifferent models are all brittle fracture. Besides, the effect of doping concentration onthe fracture behavior is studied.
Finally, the mechanical-electrochemical coupled field is introduced. The crackpropagation behavior of non-stoichiometry GDC is studied by multi-scale method.The concentration of oxygen vacancies caused by non-stoichiometry effect increaseswith the gradient of oxygen partial pressure increases. Moreover, the coupling effectbetween the stress field near crack tip and concentration of oxygen vacancies isanalysed, and the fracture toughness of GDC is calculated with the coupling effect.
首先，简要介绍了分子动力学的相关算法，提出了电解质GDC的新势函数及对应的势参数。利用分子动力学方法系统研究了温度、掺杂浓度、外部载荷及晶界等因素对GDC中氧离子扩散行为的影响，发现工作过程中这些因素对氧离子的扩散能力有较为明显的影响。同时，结合模拟结果从微观角度解释了这些影响出现的原因。
其次，利用分子动力学对电解质GDC的单轴拉伸进行了系统的模拟。通过研究拉伸过程中晶体构型的变化，发现在拉伸载荷下GDC出现了相变行为；在此基础上深入研究了温度和掺杂浓度对GDC的相变行为、杨氏模量及断裂强度的影响，得到的模拟结果与实验现象的变化趋势大体相似，并从微观尺度深入解释了相关现象。
利用分子动力学方法，研究了含裂纹GDC的裂纹扩展行为。对比模拟结果和宏观断裂现象，发现两者在GDC的断裂模式及裂纹尖端应力场的分布上有较大相似性；当裂纹模型取不同晶向时，拉伸初期裂尖出现了局部的塑性变形或位错发射，但最终的破坏模式仍为典型的脆性断裂。在此基础上，研究了室温范围内，掺杂浓度的增加对GDC开裂模式及临界开裂应力的影响。
最后，利用多尺度方法模拟了非化学计量GDC在力—电化学耦合场下的裂纹扩展行为并计算了对应的断裂韧度，建立了GDC在多场耦合下的断裂模型。通过系统的模拟研究了电解质膜体两侧氧分压及外电势对氧空位浓度分布的影响；同时探讨了裂纹尖端应力场和氧空位浓度分布的耦合作用对GDC断裂韧度的影响，发现耦合作用下，氧空位会随着外部载荷的增加在裂尖处发生聚集并明显降低材料的断裂韧度。
With the increasingly severe environmental pollution and energy shortage, SolidOxide Fuel Cells (SOFCs) have attracted extensive attention for their high powerefficiency and low pollution. As the key component, electrolyte is especially thefocus of research. The conductivity of the electrolyte is due to the presence of theoxygen vacancies in the material. In the complicated coupled-fields, the mechanicalproperties of the electrolyte are inevitably affected by oxygen vacancies. Especiallyfor the electrolyte with crack, the distribution of oxygen vacancies would be affected,and then the fracture toughness of the material. In the thesis, molecular dynamics(MD) simulation and multi-scale method are introduced to study the mechanicalproperties of GDC (gadolinia-doped ceria) systematically, and the main contents areincluded as follows:
First, the basic theory and algorithms of molecular dynamics are described, andthe potentials of GDC are presented. The diffusion behaviors of oxygen ions in theelectrolyte are studied by using md simulations. According to the simulated resluts,the diffusivity of oxygen ions is influenced obviously by temperature, dopingconcentration, external load and grain boundary, meanwhile, these specialphenomenons are explained from micromorphology.
Secondly, the deformation behaviors of GDC under uniaxial tensile loading aresimulated by means of md method. The phase transformations of GDC are observedduring the tension process by analyzing the crystal configurations. On this basis, theeffects of temperature and doping concentration on Young’s modulus and the fracturestrength of GDC are investigated, the simulated and experimental results agree well.
Then, the GDC model with crack is studied by md simulation. Based on thesimulated results, the fracture mode and distribution of stress field are similar to themacroscopic fracture. During the whole process, localized plastic deformation anddislocation emission can be observed at the early stage, but the failure modes ofdifferent models are all brittle fracture. Besides, the effect of doping concentration onthe fracture behavior is studied.
Finally, the mechanical-electrochemical coupled field is introduced. The crackpropagation behavior of non-stoichiometry GDC is studied by multi-scale method.The concentration of oxygen vacancies caused by non-stoichiometry effect increaseswith the gradient of oxygen partial pressure increases. Moreover, the coupling effectbetween the stress field near crack tip and concentration of oxygen vacancies isanalysed, and the fracture toughness of GDC is calculated with the coupling effect.
引文
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