Structural predictions based on the compositions of cathodic materials by first-principles calculations

• Published in: International journal of minerals, metallurgy and materials metallurgy and materials, 2015-05, Vol.22 (5), p.524-529
• Main Authors: Li, Yang, Lian, Fang, Chen, Ning, Hao, Zhen-jia, Chou, Kuo-chih
• Format: Article
• Language: English
• Subjects: Aluminum; Binding; Ceramics; Characterization and Evaluation of Materials; Chemistry and Materials Science; Composites; Composition; Corrosion and Coatings; Electrode materials; First principles; Glass; Lithium; Magnesium; Materials Science; Mathematical analysis; Metal oxides; Metallic Materials; Natural Materials; Oxidation; Phase stability; Spinel; Structural stability; Surfaces and Interfaces; Thin Films; Tribology; Valence; Yttrium; 尖晶石结构; 第一原理方法; 第一原理计算; 组成; 结构稳定性; 结构预测; 阳离子化合物; 阴极材料
• ISSN: 1674-4799; 1869-103X
• DOI: 10.1007/s12613-015-1102-2

A first-principles method is applied to comparatively study the stability of lithium metal oxides with layered or spinel structures to predict the most energetically favorable structure for different compositions. The binding and reaction energies of the real or virtual layered LiM02 and spinel LiM204 （M = Sc42u, Y-Ag, Mg-Sr, and Al-In） are calculated. The effect of element M on the structural stability, espe- cially in the case of multiple-cation compounds, is discussed herein. The calculation results indicate that the phase stability depends on both the binding and reaction energies. The oxidation state of element M also plays a role in determining the dominant structure, i.e., layered or spinel phase. Moreover, calculation-based theoretical predictions of the phase stability of the doped materials agree with the previously re- ported experimental data.