A large-scale simulation method on complex ternary Li-Mn-O compounds for Li-ion battery cathode materials

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A large-scale simulation method on complex ternary Li-Mn-O compounds for Li-ion battery cathode materials

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作者：Fantai Kong^a ; Hengji Zhang^a ; Roberto C. Longo^a ; Byeongchan Lee^b ; Dong-Hee Yeon^c ; Jaegu Yoon^c ; Jin-Hwan Park^c ; Seok-Gwang Doo^c ; ^{sgdoo@samsung.com" class="auth_mail" title="E-mail the corresponding author} ; Kyeongjae Cho^a ; ^{kjcho@utdallas.edu" class="auth_mail" title="E-mail the corresponding author}
关键词：Semiempirical potential ; Charge transfer ; Modified embedded atomic method ; CT-MEAM ; Li2MnO3 ; Cathode materials
刊名：Computational Materials Science
出版年：2016
出版时间：1 February 2016
年：2016
卷：112
期：part_PA
页码：193-204
全文大小：2328 K

文摘

•: We developed a new semiempirical potential method, named CT-MEAM.
•: CT-MEAM could describe the physical nature of oxides with mixed covalent/ionic bonding.
•: We developed the potential for Li₂MnO₃ and tested the reliability in predicting properties.
•: The transferability of the potential can be confirmed from the Li–Mn–O phase diagram.

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