Li3YCl6 Layered Composition for Lithium-Ion Percolation Paths
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Solution Overview
Problem
Existing halide-based solid electrolytes, such as Li3YCl6, lack design rules for controlling ionic conductivity and optimizing metal ion occupancy, limiting their performance in semi-solid-state or all-solid-state batteries.
Innovation Solution
A method for designing the composition of Li3YCl6 with a hexagonal close-packed structure by calculating diffusion paths, activation barrier energies, and determining yttrium occupancy to establish a percolation state, using first-principles calculations and simulations like nudged elastic band (NEB) to optimize ionic conductivity.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Reliability
If halide-based solid electrolytes are used to achieve excellent stability and predetermined ionic conductivity, then stability is improved, but the mechanism for controlling ionic conductivity is not revealed and design capability is limited
Solution Approach 1:
The patent applies parameter changes by systematically varying the occupancy of metal ions (Y, Zr, lanthanides) in specific crystallographic sites within the halide structure. By changing the concentration and distribution parameters of metal ions, the patent achieves controlled modulation of ionic conductivity while maintaining structural stability, thus resolving the contradiction between reliability and design capability
Solution Approach 2:
The patent segments the halide structure into distinct layers with specific metal ion occupancies. By dividing the structure into units with different metal ion compositions and arrangements, the patent enables independent optimization of stability and ionic conductivity, providing design rules for controlling these properties separately
2Reliability
If multiple metal ions are substituted or added in hcp-Li3YCl6-based solid electrolytes to achieve various compositions, then ionic conductivity is enhanced, but the mechanism remains unrevealed and controlled design is not achieved
Solution Approach 1:
The patent applies local quality by assigning specific metal ions to specific crystallographic sites or layers within the hcp-Li3YCl6 structure. Different metal ions are placed in different local environments with specific occupancies, creating localized regions with optimized properties that collectively enhance overall ionic conductivity while maintaining compositional control
3Ease of operation
If sulfide-based solid electrolytes are used to achieve excellent flexibility and close contact between electrolyte and active material particles, then contact characteristics are improved, but stability when exposed to moisture or oxygen deteriorates
Solution Approach 1:
The patent employs composite materials by combining halide-based solid electrolyte with specific metal ion compositions that provide both flexibility for good contact characteristics and chemical stability for moisture and oxygen resistance. The composite structure integrates the advantages of different material components to simultaneously achieve excellent contact properties and environmental stability
4Reliability
If oxide-based solid electrolytes are used to achieve high stability, then stability is improved, but contact properties between solid electrolyte and active material and ionic conductivity deteriorate
Solution Approach 1:
The patent applies parameter changes by adjusting the metal ion occupancy parameters in the halide structure to optimize the balance between stability and contact properties. By varying the concentration and type of metal ions, the patent achieves both high stability and excellent contact characteristics, overcoming the limitations of oxide-based electrolytes
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
The method enhances ionic conductivity by optimizing metal ion distribution, enabling high lithium ion mobility and stability, thus improving battery performance.
Implementation Method 1
calculating possible diffusion paths for lithium ions to migrate an adjacent octahedral site in the a-b plane
Implementation Method 2
calculating the activation barrier energy for lithium ion diffusion for each of the calculated diffusion paths; The method calculating of the activation barrier energy may be performed by first-principles calculation-based nudged elastic band (NEB) simulation
Data Source
AI summary
Disclosed is a method for designing the composition of a layered structure of Li3YCl6 compound exhibiting enhanced ionic conductivity, which provides a method for designing the composition of a lithium yttrium halide solid electrolyte with a hexagonal close-packed structure, the method being executed by a processor, the method including: calculating possible diffusion paths for lithium ions to migrate an adjacent octahedral site in the a-b plane in each consecutive layer constituting a unit cell with a hexagonal close-packed structure; calculating the activation barrier energy for lithium ion diffusion for each of the calculated diffusion paths; and determining the occupancy of yttrium within the unit cell to form a percolation state where diffusion paths with a low calculated activation barrier energy are connected within the unit cell.