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Issue 37, 2012
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Global minimum structure search in LixCoO2 composition using a hybrid evolutionary algorithm

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Abstract

The global minimum structures for LixCoO2 compositions where 0 ≤ x ≤ 1 were probed by using a hybrid evolutionary algorithm with an underlying ab initio structural relaxation scheme. The method successfully predicted experimentally observed variants of layered configurations at various degrees of lithiation and the spinel (Fd[3 with combining macron]m) phase at x = 1/2. New low-energy non-layered host structures at x < 1/2 were also revealed. These structures can be formed from the usual layered configuration through coherent stacking faults along the c-axis and the migration of Co ions into the Li-poor intercalation layer.

Graphical abstract: Global minimum structure search in LixCoO2 composition using a hybrid evolutionary algorithm

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Publication details

The article was received on 07 Jun 2012, accepted on 03 Aug 2012 and first published on 03 Aug 2012


Article type: Paper
DOI: 10.1039/C2CP41905J
Citation: Phys. Chem. Chem. Phys., 2012,14, 13095-13100
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    Global minimum structure search in LixCoO2 composition using a hybrid evolutionary algorithm

    R. Jalem, Y. Mochiduki, K. Nobuhara, M. Nakayama and M. Nogami, Phys. Chem. Chem. Phys., 2012, 14, 13095
    DOI: 10.1039/C2CP41905J

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