论文标题
Ni和Fe晶型元素元素的隔离能的一致性检查
Consistency Check of Segregation Energies of Elements at Ni and Fe Grain-Boundaries
论文作者
论文摘要
对先进的功能材料的需求有望在粉末冶金中提高，其中将粉末表面上的杂质与晶界分离纳入。本文有三个目标。首先，我们分析了报告的Ni和Fe宿主的数据是否与化学元素的基本热力学数据相关。第二个目的是一致性检查，该检查建议用于任何数据库。第三个目的是50个最重要元素的信息是否可以提供其他信息来预测未知数据。分析数据是否足以表征隔离。使用软件R进行主成分分析（PCA）分析溶剂的数据。我们将数据与纯元素的MendeLeeV编号和热力学数据进行了分组并关联。结果，我们发现，益生在很大程度上取决于化学键合，但微弱地取决于机械因素。令人惊讶的是，晶界类型的几何形状（例如间间距离和局部原子体积）只有很小的影响。
The need for advanced functional materials is expected to provide a boost in powder metallurgy, where the impurities on powder surfaces is incorporated as at grain boundary segregation. This paper has three aims. First, we analyze whether the reported data of Ni and Fe hosts can be correlated to basic thermodynamic data on chemical elements. The second aim is the consistency check, which is suggested to be applied for any data base. The third aim, is whether information of 50 most important elements can give additional information for prediction of unknown data. The data are analyzed whether a set of basic data is sufficient for characterizing the segregation. The data of the solvents were analyzed using the software R for principal component analysis (PCA). We grouped and correlated the data to Mendeleev number and thermodynamic data on pure elements. As a result, we found that the embrittlement depends strongly on the chemical bonding, but weakly on mechanical factors. Surprisingly, the geometry of the grain boundary type such as interlayer distances, and local atomic volumes has only a minor influence.
