Bredow, Thomas

Islam, Mazharul M.

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The Open-Access Journal for the Basic Principles of Diffusion Theory, Experiment and ApplicationTheoretical investigation of one- two- and three-dimensional Li diffusionin solidsThomas Bredow∗, Mazharul M. IslamUniversita¨t Bonn, Mulliken Center for Theoretical Chemistry, Institut fu¨r Physikalische undTheoretische Chemie, Bonn, Germany∗bredow@thch.uni-bonn.dePossible migration pathways for Li ions in solids are investigated theoretically at density-functionaltheory level. The activation energies and migration pathways for local hopping events between neigh-boring lattice sites are calculated with the nudged elastic band method [1] as implemented in the VASPprogram package [2].The possibilities for two- and three-dimensional diffusion are investigated for h-LiTiS2 by comparingthe calculated activation barriers for lateral migration in the ab plane and along the c lattice vector.The concentration dependence of two competing mechanisms for ab migration, via octahedral edgesand via tetrahedral sites, is investigated [3]. In Li2Ti3O7 one-dimensional channels exist that may leadto one-dimensional Li diffusion. We calculated the activation barriers along these channels and in thevertical direction in order to decide if this is the case. Three-dimensional Li diffusion is studied for anumber of components, e.g. LiBO2 [4]References[1] G. Henkelman, H. Jonsson: Improved tangent estimate in the nudged elastic band method forfinding minimum energy paths and saddle points. J. Chem. Phys. 113, 9978 (2000)[2] G. Kresse, J. Furthmu¨ller: Efficient iterative schemes for ab initio total-energy calculations usinga plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996)[3] M.M. Islam, T. Bredow: Theoretical investigation of migration pathways for Li diffusion in h-LiTiS2. Phys. Chem. 226, 449–459 (2012)[4] M.M. Islam, T. Bredow, P. Heitjans: The ionic conductivity in lithium-boron oxide materials andits relation to structural, electronic and defect properties: Insights from theory. J. Phys.: Con-densed Matter 24, 203201 (2012)

Theoretical investigation of one- two- and three-dimensional Li diffusion in solids

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Theoretical investigation of one- two- and three-dimensional Li diffusion in solids

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