论文标题
Mendeleev数字的非经验定义：组织化学空间
Nonempirical definition of the Mendeleev numbers: Organizing the chemical space
论文作者
论文摘要
组织一个化学空间，以使具有相似特性的元素以序列占据相邻位置可以帮助预测新材料。在本文中，我们提出了一种普遍的方法，即产生这种一维元素的元素，即在任意压力下，该元素可用于创建结构良好的材料化学空间并促进新材料的预测。这项工作阐明了Mendeleev数字的物理含义，该数字早些时候由Pettifor列出。我们将我们提出的元素序列与由不同的Mendeleev数字形成的替代序列使用硬度，磁化，形成和雾化能的数据进行比较。对于对MN的无偏评估，我们比较了每个MN系统获得的聚类速率。
Organizing a chemical space so that elements with similar properties would take neighboring places in a sequence can help to predict new materials. In this paper, we propose a universal method of generating such a one-dimensional sequence of elements, i.e. at arbitrary pressure, which could be used to create a well-structured chemical space of materials and facilitate the prediction of new materials. This work clarifies the physical meaning of Mendeleev numbers, which was earlier tabulated by Pettifor. We compare our proposed sequence of elements with alternative sequences formed by different Mendeleev numbers using the data for hardness, magnetization, enthalpy of formation, and atomization energy. For an unbiased evaluation of the MNs, we compare clustering rates obtained with each system of MNs.
