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

Yang Li, Fang Lian, Ning Chen, Zhen-jia Hao, Kuo-chih Chou

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    Yang Li, Fang Lian, Ning Chen, Zhen-jia Hao, and Kuo-chih Chou, Structural predictions based on the compositions of cathodic materials by first-principles calculations, Int. J. Miner. Metall. Mater., 22(2015), No. 5, pp.524-529. https://dx.doi.org/10.1007/s12613-015-1102-2
    Yang Li, Fang Lian, Ning Chen, Zhen-jia Hao, and Kuo-chih Chou, Structural predictions based on the compositions of cathodic materials by first-principles calculations, Int. J. Miner. Metall. Mater., 22(2015), No. 5, pp.524-529. https://dx.doi.org/10.1007/s12613-015-1102-2
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    Structural predictions based on the compositions of cathodic materials by first-principles calculations

    • School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

    • School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China

    基金项目: 

    This work was financially supported by the National High Technology Research Development Program of China (No. 2013AA050901).

      通信作者:

      Fang Lian E-mail: lianfang@mater.ustb.edu.cn

    中文摘要

    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 LiMO2 and spinel LiM2O4 (M=Sc-Cu, Y-Ag, Mg-Sr, and Al-In) are calculated. The effect of element M on the structural stability, especially 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 reported experimental data.

     

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

    Author Affilications

      • School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

      • School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China

    • Funds: 

      This work was financially supported by the National High Technology Research Development Program of China (No. 2013AA050901).

    • Received: 28 September 2014; Revised: 07 January 2015; Accepted: 09 January 2015;
    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 LiMO2 and spinel LiM2O4 (M=Sc-Cu, Y-Ag, Mg-Sr, and Al-In) are calculated. The effect of element M on the structural stability, especially 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 reported experimental data.

     

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