Lithium diffusion in La2/3–xLi3xTiO3 (x = 0.115) with 3D-ordered configurations

• Published in: Solid state ionics Vol. 368; p. 1
• Main Authors: Araki, Wakako, Suzuki, Kazuya, Arai, Yoshio
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.10.2021; Elsevier BV
• Subjects: Activation energy; Conductivity; Configuration; Configurations; Diffusion; Ion diffusion; Ionic conductivity; Lithium; Lithium ion; Lithium ions; Molecular dynamics; Molecular dynamics simulation; Molecular dynamics simulation; Configuration; Diffusion; Lithium ion; Ionic conductivity
• ISSN: 0167-2738; 1872-7689
• DOI: 10.1016/j.ssi.2021.115706

The present molecular dynamics study investigated lithium-ion diffusion in La2/3–xLi3xTiO3 (x = 0.115) with various structural configurations. The diffusion path and conductivity vary significantly depending on the configuration despite the constant lithium content. A highly-ordered configuration in the in-plane or out-of-plane directions tends to require higher activation energy for diffusion. In each configuration, the largest bottleneck area is found in the principal migration path with the short of Ti–Ti distance along the path. A comparison between various models revealed that the activation energy depends not on the size of the bottleneck area but on the dimensionality of lithium motion: a higher dimensionality such as three-dimensional diffusion lowers the activation energy. •The lithium diffusion varies significantly depending on the 3D-configuration.•The configurational ordering tends to increase the activation energy of diffusion.•The activation energy is associated with the dimensionality of Li motion.