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Advances in Manufacturing
Published in: Advances in Manufacturing 4/2014

01-12-2014

Review of the first principles calculations and the design of cathode materials for Li-ion batteries

Authors: Liu-Ming Yan, Jun-Ming Su, Chao Sun, Bao-Hua Yue

Published in: Advances in Manufacturing | Issue 4/2014

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Abstract

Cathode materials are the most critical challenge for the large scale application of Li-ion batteries in electric vehicles and for the storages of electricity. The first principles calculations play an important role in development and optimization of novel cathode materials. In this paper, we overview the first principles calculations of energy, volume change, band-gap, phase diagram, and Li-ion transport mechanism of cathode materials with an emphasis on the design of such materials. We also overview the recent progress of data mining techniques and the high-throughput first principles calculations for the design and development of cathode materials. Finally, we preview the challenges and opportunities of this rapidly developing field.
previous article Crystal structure and formation mechanism of the secondary phase in Heusler Ni-Mn-Sn-Co materials

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Metadata
Title
Review of the first principles calculations and the design of cathode materials for Li-ion batteries
Authors
Liu-Ming Yan
Jun-Ming Su
Chao Sun
Bao-Hua Yue
Publication date
01-12-2014
Publisher
Shanghai University
Published in
Advances in Manufacturing / Issue 4/2014
Print ISSN: 2095-3127
Electronic ISSN: 2195-3597
DOI
https://doi.org/10.1007/s40436-014-0086-x

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