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12 - Case Studies on Energy Materials Design

Published online by Cambridge University Press:  29 June 2023

Yong Du
Affiliation:
Central South University, China
Rainer Schmid-Fetzer
Affiliation:
Clausthal University of Technology, Germany
Jincheng Wang
Affiliation:
Northwestern Polytechnical University, China
Shuhong Liu
Affiliation:
Central South University, China
Jianchuan Wang
Affiliation:
Central South University, China
Zhanpeng Jin
Affiliation:
Central South University, China
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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.

Type
Chapter
Information
Computational Design of Engineering Materials
Fundamentals and Case Studies
, pp. 402 - 432
Publisher: Cambridge University Press
Print publication year: 2023

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