Quasi-Three-Dimensional Diffusion of Li ions in Li

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概要

• 論文の詳細を見る

• Crystal structure, electronic structure, and diffusion mechanism of Li ions in a new cathode material, Li<inf>3</inf>FePO<inf>4</inf>CO<inf>3</inf>, for Li-ion batteries were investigated based on first-principles calculations by using the GGA+U method. Eight possible elementary diffusion processes and three possible diffusion pathways of polaron--Li vacancy complex were revealed. The quasi-three-dimensional characteristic of the Li diffusion was explored. In the [010] and [001] directions, Li ions can diffuse with the barriers of 0.37 and 0.33 eV, respectively. Along the [100] direction, Li ions can hop through carbon layers with a barrier of 0.5 eV, but might be blocked by iron layers.

• The Japan Society of Applied Physicsの論文
• 2013-11-25

著者

• Dinh Van

  Global Research Center Of Nanomaterials Science For Energy And Environment (green)

• Ohno Takahisa

  Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan

• Duong Diem

  Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan

• OHNO Takahisa

  Graduate School of Pure and Applied Sciences, University of Tsukuba

関連論文

• Self-Organized Nanostructures and High Blocking Temperatures in MgO-Based d Ferromagnets
• A New Insight into the Polaron-Li Complex Diffusion in Cathode Material LiFe_Mn_yPO_4 for Li Ion Batteries
• Quasi-Three-Dimensional Diffusion of Li ions in Li
• Diffusion Mechanism of Polaron-Li Vacancy Complex in Cathode Material Li_2FeSiO_4

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