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Computational Analysis of Coupled Anisotropic Chemical Expansion inLi2-XMnO3-δ

Published online by Cambridge University Press:  22 January 2016

Christine James ,
Yan Wu ,
Brian Sheldon  and
Yue Qi
Christine James*
Affiliation:
Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, U.S.A.
Yan Wu
Affiliation:
General Motors Global Research & Development Center, 30500 Mound Road, Warren, MI 48090, U.S.A.
Brian Sheldon
Affiliation:
School of Engineering, Brown University, Providence, RI 02912, U.S.A.
Yue Qi
Affiliation:
Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, U.S.A.
*
*(Email: jamesch8@egr.msu.edu)
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Abstract

During the activation and charge process, vacancies are generated in theLi2MnO3 component in lithium-rich layered cathodematerials. The chemical expansion coefficient tensor associated with oxygenvacancies, lithium vacancies and a Li-O vacancy pair were calculated forLi2-xMnO3-δ. The chemical expansioncoefficient was larger for oxygen vacancies than for lithium vacancies in mostdirections. Additionally, the chemical expansion coefficient for a Li-O vacancypair was shown to not be a linear sum of the chemical expansion coefficients ofthe two vacancy types, suggesting that the oxygen vacancies and lithiumvacancies in Li2-XMnO3-δ exhibit a couplingeffect.

Keywords

defectsoxidesimulation

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Type
Articles
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MRS Advances , Volume 1 , Issue 15: Energy and Sustainability , 2016 , pp. 1037 - 1042
Copyright
Copyright © Materials Research Society 2016 

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References

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