Design Method for Sulfide-Based Solid Electrolytes Using Computational Simulation and All-Solid-State Batteries Including Sulfide-Based Solid Electrolytes Designed Thereby

Computational Simulation-Based Design Method for Sulfide Solid Electrolytes Reflecting Atomic Vibration and Phase Distortion

This technology identifies the expansion mechanism of lithium-ion diffusion pathways through computational simulations that account for atomic vibrations within sulfide-based solid electrolytes and phase distortions occurring under an applied electric field, providing a basis for designing doping materials and structures.

Existing experimental research faces challenges due to long development cycles and the limitation of attributing ion conductivity improvements from dopants (halogen elements) solely to the geometric expansion of structural diffusion pathways, which creates contradictions when compared to the actual size of lithium ions.

By utilizing first-principles calculations and Car-Parrinello molecular dynamics (CP-MD) to analyze structural asymmetry and mean square displacement (MSD) caused by doped halogen elements under an electric field, this technology can be applied to secondary battery electrolytes to contribute to process simplification and cost reduction.

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Key Features:

• Structural modeling step for modeling the molecular structure of sulfide-based solid electrolytes using computational simulation
• Charge distribution change modeling step for calculating and modeling the charge density distribution of the sulfide-based solid electrolyte molecular structure
• Configuration for identifying lithium-ion diffusion pathways by reflecting atomic vibrations and phase distortions occurring under an applied electric field
• Method for designing sulfide-based solid electrolytes with superior lithium-ion diffusion based on computational simulation results

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