Li-ion battery capacity and voltage prediction using quantum simulations

    公开(公告)号:US10665886B2

    公开(公告)日:2020-05-26

    申请号:US16191452

    申请日:2018-11-15

    申请人: EOCELL LTD

    摘要: Methods, systems, and computer programs for selecting electrode materials for a lithium battery are presented. In one embodiment, a method includes an operation for developing models for structural and energy analysis of battery stability, safety, cycling and performance, where the models are developed based on a selection of elements and compositions for the electrode materials. Properties of at least on cell performance parameter are estimated, and a cell discharge rate behavior is calculated. Another operation in the method is provided for selecting an electrode material composition based on the estimated properties and the cell discharge rate behavior. The method operations are performed by a computer system that includes a processor.

    Li-ion battery capacity and voltage prediction using quantum simulations

    公开(公告)号:US10177398B2

    公开(公告)日:2019-01-08

    申请号:US12953068

    申请日:2010-11-23

    摘要: Provided are methods and computer programs for predicting lithium battery properties. One method includes operations for selecting candidate structures for the battery, and for obtaining a plurality of delithiated structures of the candidate structures with different lithium concentrations. The quantum mechanical (QM) energies of the delithiated structures are calculated, and a functional form is developed to obtain the voltage of the lithium battery. The functional form is a function of the lithium concentration and is based on the QM energies of the delithiated structures. Further, the capacity of the lithium battery is calculated based on a selected lithium concentration, where the functional form returns a cut-off voltage of the lithium battery when the lithium concentration is equal to the selected lithium concentration.

    Simulated X-ray diffraction spectra for analysis of crystalline materials
    5.
    发明授权
    Simulated X-ray diffraction spectra for analysis of crystalline materials 有权
    用于分析晶体材料的模拟X射线衍射光谱

    公开(公告)号:US09589098B2

    公开(公告)日:2017-03-07

    申请号:US12953080

    申请日:2010-11-23

    IPC分类号: G06G7/48 G06F19/00

    摘要: Methods and computer programs to quantify defects in an experimentally synthesized material for use in a battery are provided. A method includes an operation for obtaining spectra of the experimentally synthesized material. Further, defected structures of a crystalline structure are created via simulation, and spectra of the defected structures are obtained via simulation. In another method operation, the spectra of the experimentally synthesized material is compared to the spectra of the defected structures obtained via simulation, and if the spectra of the experimentally synthesized material is substantially equal to the spectra of the defected structures obtained via simulation then the defects in the experimentally synthesized material are quantified according to the defects in the defected structures.

    摘要翻译: 提供了用于量化用于电池的实验合成材料中的缺陷的方法和计算机程序。 一种方法包括获得实验合成材料的光谱的操作。 此外,通过模拟产生晶体结构的缺陷结构,并且通过模拟获得缺陷结构的光谱。 在另一种方法操作中,将实验合成材料的光谱与通过模拟获得的缺陷结构的光谱进行比较,并且如果实验合成材料的光谱基本上等于通过模拟获得的缺陷结构的光谱,则缺陷 在实验合成材料中根据缺陷结构的缺陷量化。