Theoretical Investigation of Migration Pathways for Li Diffusion in h-LiTiS2
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Mazharul M. Islam
Abstract
Lithium diffusion in highly lithiated hexagonal titanium disulphide (h-LixTiS2, x=0.88, 1.0) is investigated theoretically with periodic quantum-chemical methods. The calculated lithiation energies confirm that Li preferentially occupies the octahedral site rather than the tetrahedral site. Surprisingly, uncorrected density-functional theory (DFT) methods give better agreement with experiment for the structural parameters than the dispersion-corrected DFT-D approaches. Among the considered point defects, VLi, VTi, and Tii, Li point defects are thermodynamically preferred in h-LixTiS2. A moderate relaxation is observed for the atoms surrounding the Li defect or Ti defect site, whereas a pronounced relaxation of the nearest neighboring atoms of a Ti Frenkel defect occurs. Competing pathways for Li diffusion in h-LixTiS2 are investigated using the climbing-image Nudged-Elastic-Band (cNEB) approach. Li+ ions can migrate within the crystallographic ab plane either in a direct pathway through shared edges of neighboring octahedra or via vacant tetrahedral sites. The possibility of three-dimensional Li+ diffusion along the c direction is investigated via inclusion of Ti point defects and Ti Frenkel defects.
© by Oldenbourg Wissenschaftsverlag, Bonn, Germany
Articles in the same Issue
- Preface
- Bombardment Induced Potassium Ion Transport Through a Sodium Ion Conductor: Conductivities and Diffusion Profiles
- Diffusion and Cluster Growth of Binary Alloys on Surfaces
- Synthesis of Novel Lithium Salts containing Pentafluorophenylamido-based Anions and Investigation of their Thermal and Electrochemical Properties
- Dual-ion Cells Based on Anion Intercalation into Graphite from Ionic Liquid-Based Electrolytes
- Ionic Transport and Structure in Doped Plastically Crystalline Solids
- Transport and Electromechanical Properties of Stoichiometric Lithium Niobate at High Temperatures
- Low-Temperature DC Conductivity of LiNbO3 Single Crystals
- Self-Diffusion of Lithium in Amorphous Lithium Niobate Layers
- Theoretical Investigation of Migration Pathways for Li Diffusion in h-LiTiS2
- Kinetics of Lithium Intercalation in Titanium Disulfide Single Crystals
- Structural control of ionic conductivity in LiAlSi2O6 and LiAlSi4O10 glasses and single crystals
- Studying Li Dynamics in a Gas-Phase Synthesized Amorphous Oxide by NMR and Impedance Spectroscopy
- Li Ion Dynamics in Al-Doped Garnet-Type Li7La3Zr2O12 Crystallizing with Cubic Symmetry
Articles in the same Issue
- Preface
- Bombardment Induced Potassium Ion Transport Through a Sodium Ion Conductor: Conductivities and Diffusion Profiles
- Diffusion and Cluster Growth of Binary Alloys on Surfaces
- Synthesis of Novel Lithium Salts containing Pentafluorophenylamido-based Anions and Investigation of their Thermal and Electrochemical Properties
- Dual-ion Cells Based on Anion Intercalation into Graphite from Ionic Liquid-Based Electrolytes
- Ionic Transport and Structure in Doped Plastically Crystalline Solids
- Transport and Electromechanical Properties of Stoichiometric Lithium Niobate at High Temperatures
- Low-Temperature DC Conductivity of LiNbO3 Single Crystals
- Self-Diffusion of Lithium in Amorphous Lithium Niobate Layers
- Theoretical Investigation of Migration Pathways for Li Diffusion in h-LiTiS2
- Kinetics of Lithium Intercalation in Titanium Disulfide Single Crystals
- Structural control of ionic conductivity in LiAlSi2O6 and LiAlSi4O10 glasses and single crystals
- Studying Li Dynamics in a Gas-Phase Synthesized Amorphous Oxide by NMR and Impedance Spectroscopy
- Li Ion Dynamics in Al-Doped Garnet-Type Li7La3Zr2O12 Crystallizing with Cubic Symmetry
