【摘 要】
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Layered transition metal(TM)oxides are one of the most widely used cathode materials in lithium-ion batteries.The atomic configuration in TM layer of these mate
【机 构】
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School of Advanced Materials,Shenzhen Graduate School,Peking University,Shenzhen 518055,China
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Layered transition metal(TM)oxides are one of the most widely used cathode materials in lithium-ion batteries.The atomic configuration in TM layer of these materials is often known to be random when multiple TM elements co-exist in the layer(e.g.Ni,Co and Mn).By contrast,the configuration tends to be ordered if the elements are Li and Mn.Here,by using special quasi-random structures(SQS)algorithm,the essential reasons of the ordering in a promising Li-rich Mn-based cathode material Li2MnO3 are investigated.The difference of intemal energy and entropy between ordered and disordered materials is calculated.As a result,based on the Gibbs free energy,it is found that LhMn03 should have an ordered structure in TM layer.In comparison,structures with Ni-Mn ratio of 2∶1 are predicted to have a disordered TM layer,because the entropy terms have larger impact on the structural ordering than intemal energy terms.
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