Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 37, 2012
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Article information


Submitted
07 Jun 2012
Accepted
03 Aug 2012
First published
03 Aug 2012

Phys. Chem. Chem. Phys., 2012,14, 13095-13100
Article type
Paper

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

Social activity

Search articles by author

Spotlight

Advertisements