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    • 89. 发明申请
    • Fast and High-Throughput Search Engine for Materials for Lithium-Ion Batteries Using Quantum Simulations
    • 使用量子模拟的锂离子电池材料快速高通量搜索引擎
    • US20090157369A1
    • 2009-06-18
    • US12334170
    • 2008-12-12
    • Jun LiDeepak Srivastava
    • Jun LiDeepak Srivastava
    • G06G7/58
    • G16C10/00G16C60/00H01M4/485H01M4/505H01M4/525H01M10/0525
    • Provided are methods and systems for determining the structure of a composite or solid solution material for an electrode in lithium-ion batteries. In one embodiment, a method is presented where a building-block database of hypothetical structures containing only one transition metal atom is constructed by use of quantum simulation. Then, a composite model set of structures containing two or more transition metal atoms is constructed by calculating a linear average of parent components from the building-block database of hypothetical structures to determine lattice constants and atomic coordinates of candidates. The composite model set is screened with a local order matrix to subclassify composite models into a subset, such that the composite models share the same property in local transition metal ordering. Still yet, a representative from each subset is selected and a quantum simulation on the representative models is performed to determine the structure of the material.
    • 提供了用于确定锂离子电池中的电极的复合材料或固溶体材料的结构的方法和系统。 在一个实施例中,提出了一种方法,其中通过使用量子模拟构建仅包含一个过渡金属原子的假想结构的构建块数据库。 然后,通过从假设结构的构建块数据库中计算母体成分的线性平均值来确定候选物的晶格常数和原子坐标来构建包含两个或更多个过渡金属原子的结构的复合模型集合。 复合模型集用局部顺序矩阵进行筛选,将复合模型分类为子集,使得复合模型在本地过渡金属排序中共享相同的属性。 仍然选择来自每个子集的代表,并且对代表性模型进行量子模拟以确定材料的结构。