Abstract Carbon deposition of solid oxide fuel cell (SOFC) anode is a key factor to understand the risk of structural cracking due to mechanical stress. In this study, Grand Canonical Monte Carlo (GCMC) was used under ReaxFF to construct the corresponding carbon deposition model and migration law of carbon atoms. The law of heat generation, diffusion coefficient of volume expansion and mechanical behavior of the nickel carbide composition in the simulation are close to the experimental and theoretically results, which validates the model built by ReaxFF. During analysis, the change in structural characteristics and mechanical properties of the anode caused by the carbon deposition were observed. The variation in volume of carbon deposition during diffusion process was detected, and the structure of the carbon deposition process was studied by combining ohmic loss and radial distribution function (RDF). Influence of carbon deposition on the mechanical properties of the uniaxial tensile process using different models was compared and the behavior of carbon content, expansion/compression rate, poison ratio and nickel carbide formation was obtained. The relationship between Young's modulus and carbon deposition of mechanical properties such as yield stress is clarified.

中文翻译：

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使用反应分子动力学在碳沉积过程中固体氧化物燃料电池中镍基阳极的机械响应

摘要 固体氧化物燃料电池（SOFC）阳极的积碳是了解机械应力引起结构开裂风险的关键因素。本研究在ReaxFF下使用Grand Canonical Monte Carlo (GCMC)构建相应的碳沉积模型和碳原子迁移规律。模拟中碳化镍成分的发热规律、体积膨胀扩散系数和力学行为与实验和理论结果接近，验证了ReaxFF建立的模型。在分析过程中，观察到由积碳引起的阳极结构特征和机械性能的变化。检测扩散过程中积碳量的变化，结合欧姆损耗和径向分布函数(RDF)研究了积碳过程的结构。使用不同模型比较了积碳对单轴拉伸过程力学性能的影响，并获得了碳含量、膨胀/压缩率、毒物比和碳化镍形成的行为。明确了杨氏模量与屈服应力等机械性能的积碳之间的关系。