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基于重位点阵模型,用分子动力学方法对过渡金属Ni多种母函数(∑3,∑5,…∑19,…∑33)的晶界原子结构进行了弛豫计算,给出了相应于各类晶界的原子结构特征以及预参量对界面结构的影响。为探索与物性密切相关的掺杂界面响应,选择了∑3倾转晶界,基于间隙及空位机制,以势能及畸变能为判据,研究了晶界掺硼、氮及磷的界面响应,给出了掺杂的最可几位置,掺杂对界面结构的影响以及界面精细结构对掺杂类型的依赖性及掺杂量排序,基于弛豫区局域能量分析,表明轻杂质硼、氮和磷具有界面偏聚倾向且在不同程度上改变了界面结构的原子组态特征并预期了掺杂对界面的可能影响。
Based on the model of the repositioned lattice, the atomic structure of the grain boundary of Ni multiple transitional metal (Σ3, Σ5, ... Σ19, ... Σ33) was calculated by molecular dynamics method. Correspondingly, Atomic structure of various grain boundaries and the effect of preconcentration on the interface structure. In order to explore the doping interfacial response closely related to physical properties, Σ3 tilted grain boundary was selected. Based on the gap and vacancy mechanism, the interfacial response of boron, nitrogen and phosphorus in the grain boundary was studied based on the potential energy and distortion energy. The dependence of doping on the interface structure and the dependency of the doping interface structure on doping type and doping order are given. Based on the local energy analysis of the relaxation region, it is shown that light impurities such as boron, nitrogen Has the tendency of interfacial segregation with phosphorus and alters the atomic configuration characteristics of the interfacial structure to some extent and anticipates the possible influence of doping on the interfacial.