The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining

被引:60
作者
Glawe, Henning [1 ]
Sanna, Antonio [1 ]
Gross, E. K. U. [1 ]
Marques, Miguel A. L. [2 ,3 ]
机构
[1] Max Planck Inst Microstrukture Phys, Weinberg 2, D-06120 Halle, Germany
[2] Univ Halle Wittenberg, Inst Phys, D-06099 Halle, Germany
[3] Univ Lyon 1, CNRS, Inst Lumierere Mat, UMR5306, F-69622 Villeurbanne, France
来源
NEW JOURNAL OF PHYSICS | 2016年 / 18卷
关键词
Pettifor Scale; chemical similarity; atomic substitution; crystal structures; STRUCTURE MAPS; DESIGN;
D O I
10.1088/1367-2630/18/9/093011
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Starting from the experimental data contained in the inorganic crystal structure database, we use a statistical analysis to determine the likelihood that a chemical element A can be replaced by another B in a given structure. This information can be used to construct a matrix where each entry(A, B) is a measure of this likelihood. By ordering the rows and columns of this matrix in order to reduce its bandwidth, we construct a one-dimension ordering of the chemical elements, analogous to the famous Pettifor scale. The new scale shows large similarities with the one of Pettifor, but also striking differences, especially in what comes to the ordering of the non-metals.
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页数:8
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