分子动力学模拟组分对大尺寸CoFe团簇冷却结构的影响

Composition Dependence of the Cooling Structure in Large-Scale CoFe Clusters from Molecular Dynamics Simulations

摘要: 本文采用分子动力学结合镶嵌原子势函数，对(CoFe)₁₀₁₇₉团簇的冷却结构随Co原子浓度的变化情况进行了研究，同时利用势能函数、径向分布函数和键对分析技术展现了组分对团簇冷却结构的具体影响。研究结果表明：Co原子浓度为0%、10%、20%、50%、60%和80%的团簇，主要表现为完美的体心立方结构特征；Co原子浓度为9%、30%和70%的团簇，分别表现为Z型缺陷体心立方、J型缺陷体心立方和I型缺陷体心立方结构特征；Co原子浓度为40%的团簇中，表现为以体心立方为主，面心立方和六角密排结构共同存在的多晶结构特征；Co原子浓度为90%和100%的团簇中，分别表现出十三层层状面心立方和六角密排夹心型结构和十一层层状六角密排和面心立方结构特征。

Abstract: In this study, molecular dynamics simulations, in conjunction with the embedded atom method potential function, were utilized to explore the changes in the cooling structures of (CoFe)₁₀₁₇₉ clusters as a function of the Co atom concentration. Moreover, the potential energy function, radial distribution function, and bond-pair analysis techniques were employed to elucidate the specific impacts of components on the cooling structures of these clusters. The research findings are as follows: For clusters with Co atom concentrations of 0%, 10%, 20%, 50%, 60%, and 80%, they predominantly exhibit the features of a perfect body-centered cubic structure. Clusters containing 9%, 30%, and 70% Co atoms display the characteristics of a Z-type defective body-centered cubic structure, a J-type defective body-centered cubic structure, and an I-type defective body-centered cubic structure, respectively. The cluster with a 40% Co atom concentration presents a polycrystalline structure, where the body-centered cubic structure is predominant, and the face-centered cubic and hexagonal close-packed structures coexist. Clusters with Co atom concentrations of 90% and 100% respectively exhibit the characteristics of a 13-layer lamellar face-centered cubic and hexagonal close-packed sandwich structure and an 11-layer lamellar hexagonal close-packed and face-centered cubic structure.