Method of designing and modifying lithium ion battery cathode materials
First Claim
1. A method of designing and modifying electrode materials for a battery device, the method including a hybrid model combining an atomic-level model and a battery-level model, and comprising steps of:
- 1) building the atomic-level model, based on a first principle density function theory (DFT) or molecular dynamics, for a basic structure of the electrode material regarding to its composition and lattice structure;
2) calculating a series of factors selected from the group consisting of at least one lattice constant, slab thickness, system formation energy difference, lithium ion migration energy in lattice, lithium ion diffusion pathway, lithium ion diffusivity in lattice, lithium ion conductivity and specific heat capacity;
3) correlating the factors calculated by the atomic-level model with battery performance including structural stability, voltage, capacity, rate capability, and/or cycle performance;
4) selecting an electrode material with a certain composition and structure based on results of the atomic-level model as obtained in the step
2) and the step
3) for a potential battery application;
5) developing the battery-level model, based on a pseudo 2-dimensional (P2D) model with physical entities or an equivalent circuit model, for a battery cell based on the selected electrode material;
6) prioritizing importance of electrode material physical parameters by simulating and comparing cell charging and discharging behavior calculated by the battery-level model;
7) optimizing the prioritized electrode material physical parameters in the battery-level model according to a battery application requirement;
8) applying compositional and structural modifications in the atomic-level model based on the electrode material physical parameters selected in the step
6);
9) optimizing the modifications in the atomic-level model with regarding to both the electrode material physical parameters and the battery performance; and
10) obtaining an optimal electrode material design for synthesizing electrode material as optimized in the step
7) and the step
9).
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Abstract
A method of designing and modifying electrode materials for a battery device is disclosed in this invention. The method includes constructing a first principle model for battery electrode material properties estimation and screening. The method also includes applying a structural and compositional modification on the first principle model. In some embodiments, the method includes developing a hybrid physical model to estimate the battery cell cycling behavior with the calculated and experimental parameters. The method and the simulation models have the advantage that both atomic level and physical structure will be considered for the battery electrode and its modified derivatives with small compositional or structural changes. Therefore, both the time consumption and accuracy for battery electrode material designing and modification for specific application requirements can be improved.
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Citations
14 Claims
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1. A method of designing and modifying electrode materials for a battery device, the method including a hybrid model combining an atomic-level model and a battery-level model, and comprising steps of:
-
1) building the atomic-level model, based on a first principle density function theory (DFT) or molecular dynamics, for a basic structure of the electrode material regarding to its composition and lattice structure; 2) calculating a series of factors selected from the group consisting of at least one lattice constant, slab thickness, system formation energy difference, lithium ion migration energy in lattice, lithium ion diffusion pathway, lithium ion diffusivity in lattice, lithium ion conductivity and specific heat capacity; 3) correlating the factors calculated by the atomic-level model with battery performance including structural stability, voltage, capacity, rate capability, and/or cycle performance; 4) selecting an electrode material with a certain composition and structure based on results of the atomic-level model as obtained in the step
2) and the step
3) for a potential battery application;5) developing the battery-level model, based on a pseudo 2-dimensional (P2D) model with physical entities or an equivalent circuit model, for a battery cell based on the selected electrode material; 6) prioritizing importance of electrode material physical parameters by simulating and comparing cell charging and discharging behavior calculated by the battery-level model; 7) optimizing the prioritized electrode material physical parameters in the battery-level model according to a battery application requirement; 8) applying compositional and structural modifications in the atomic-level model based on the electrode material physical parameters selected in the step
6);9) optimizing the modifications in the atomic-level model with regarding to both the electrode material physical parameters and the battery performance; and 10) obtaining an optimal electrode material design for synthesizing electrode material as optimized in the step
7) and the step
9). - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14)
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Specification