论文标题
从头算的短距离原子拓扑产生的无定形PDSI合金
Short-range Atomic Topology of Ab initio Generated Amorphous PdSi Alloys
论文作者
论文摘要
自1965年Duwez及其同事的开创性努力以来，当时PD-SI（$ a $ pdsi）的扎实的无定形阶段是在Eutection集中度附近获得的，因此已经完成了很多工作。但是，与原子结构相关的某些点仍有待系统化。在这项工作中，8个无定形PD $ _ {100-C} $ SI $ _ {C} $合金（C = 2.5、5、10、13.34、15、17.5、20和22 at％）由Molecular Dynamics $ ab $ $ $ $ $ $ $ $ $ INITIO $ simulation产生；使用多个相关函数（例如配对分布函数，降低的配对分布函数，平面角度分布函数）分析短距离结构。据报道，其他相关特性，例如最近的邻居和一些弗兰克·坎珀·多面体。生成的样品正确地重现了文献中报道的稀缺实验对相关函数。意外的结果是在PD $ _ {86.66} $ si $ _ {13.34} $的邻居附近的结构变化的出现，这可能与先前报道的液体和无定形PD-SI合金中报告的磁变化有关。据报道了明确的无定形拓扑结构。
Since the pioneering efforts of Duwez and coworkers in 1965, when a solid amorphous phase of Pd-Si ($a$-PdSi) was obtained in the vicinity of the eutectic concentration, much work has been done. However, some points related to the atomic structures remain to be systematized. In this work, 8 amorphous Pd$_{100-c}$Si$_{c}$ alloys (c = 2.5, 5, 10, 13.34, 15, 17.5, 20, and 22 at %) were generated by molecular dynamics $ab$ $initio$ simulations; the short-range structure is analyzed using several correlation functions, like Pair Distribution Functions, reduced Pair Distribution Functions, Plane Angle Distribution Functions. Other related properties, like nearest-neighbors and some Frank-Kasper polyhedra are reported. The generated samples correctly reproduce the scarce experimental pair correlation functions that are reported in the literature. An unexpected outcome is the appearance of structural changes in the neighborhood of Pd$_{86.66}$Si$_{13.34}$, which may be related to the magnetic changes reported in the liquid and amorphous Pd-Si alloys previously reported. The explicit amorphous topologies are reported.
