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  • 12 - Case Studies on Energy Materials Design

  • Yong Du, Central South University, China, Rainer Schmid-Fetzer, Clausthal University of Technology, Germany, Jincheng Wang, Northwestern Polytechnical University, China, Shuhong Liu, Central South University, China, Jianchuan Wang, Central South University, China, Zhanpeng Jin, Central South University, China
  • Book:
    Computational Design of Engineering Materials
    Published online:
    29 June 2023
    Print publication:
    29 June 2023, pp 402-432

  • Summary

    Chapter 12 shows strategies to design hydrogen storage materials (example LiBH4) and Li-ion batteries (example LixMn2O4 spinel cathode) through computations. The first case shows that the dehydrogenation of LiBH4 and the role of catalysts could be understood by first-principles (FP) calculations, thermodynamic modeling, and ab initio molecular dynamics simulations. CALPHAD calculations reveal phase relations and decomposition reactions for the targeted systems. Further understanding of LiBH4 decomposition is generated by FP calculations associated with formation and migration of lattice point defects. The second case aims at understanding the performance of Li-ion batteries from a comprehensive composition-structure-property relationship. The key factors (energy density, cyclability and safety) determining the performance of the battery can be evaluated by cell voltage, capacity, electrochemical stability, extent of Jahn-Teller distortion, thermodynamic stability, and extent of oxygen gas release. All these properties are obtained by combining FP calculations with CALPHAD calculations.