Srinivasan Srikant, Rajan Krishna
Combinatorial Sciences and Materials Informatics Collaboratory, Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011, USA.
Materials (Basel). 2013 Jan 21;6(1):279-290. doi: 10.3390/ma6010279.
This paper highlights the capability of materials informatics to recreate "property phase diagrams" from an elemental level using electronic and crystal structure properties. A judicious selection of existing data mining techniques, such as Principal Component Analysis, Partial Least Squares Regression, and Correlated Function Expansion, are linked synergistically to predict bandgap and lattice parameters for different stoichiometries of GaInAsSb, starting from fundamental elemental descriptors. In particular, five such elemental descriptors, extracted from within a database of highly correlated descriptors, are shown to collectively capture the widely studied "bowing" of energy bandgaps seen in compound semiconductors. This is the first such demonstration, to our knowledge, of establishing relationship between discrete elemental descriptors and bandgap bowing, whose underpinning lies in the fundamentals of solid solution thermodyanamics.
本文强调了材料信息学利用电子和晶体结构特性从元素层面重建“性质相图”的能力。明智地选择现有的数据挖掘技术，如主成分分析、偏最小二乘回归和相关函数展开，并将它们协同联系起来，从基本的元素描述符出发，预测不同化学计量比的GaInAsSb的带隙和晶格参数。特别是，从高度相关的描述符数据库中提取的五个这样的元素描述符，被证明能够共同捕捉化合物半导体中广泛研究的能带隙“弯曲”现象。据我们所知，这是首次展示在离散元素描述符和带隙弯曲之间建立关系，其基础在于固溶体热力学的基本原理。
