Computationally screening the stability of battery electrode materials with mixtures of redox couple elements

    公开(公告)号:US11205807B2

    公开(公告)日:2021-12-21

    申请号:US14161440

    申请日:2014-01-22

    Abstract: A mixture stability criterion asserts that a mixture of at least two redox elements in a crystal lattice will be unstable during charge and discharge cycles unless a set of charged ground state configurations at a specified value of a mixing ratio for the redox elements and a set of discharged ground state configurations at the same value of mixing ratio both consist of the same derivative superstructures. All members of the charged ground state set and all members of the discharged ground state set are within a same energy threshold value of the lowest-energy member of each set. The value for the energy threshold may represent a value of thermal energy calculated with Boltzmann's constant. Examples of alternative embodiments include a method for implementing the mixture stability criterion, computer hardware adapted to perform a method embodiment, and computer-readable media including a method embodiment.

    COMPUTATIONALLY SCREENING THE STABILITY OF BATTERY ELECTRODE MATERIALS WITH MIXTURES OF REDOX COUPLE ELEMENTS
    10.
    发明申请
    COMPUTATIONALLY SCREENING THE STABILITY OF BATTERY ELECTRODE MATERIALS WITH MIXTURES OF REDOX COUPLE ELEMENTS 审中-公开
    电池电极材料稳定性的计算方法与氧化铝复合材料的混合物

    公开(公告)号:US20150204924A1

    公开(公告)日:2015-07-23

    申请号:US14161440

    申请日:2014-01-22

    CPC classification number: H01M10/48 H01M10/4285

    Abstract: A mixture stability criterion asserts that a mixture of at least two redox elements in a crystal lattice will be unstable during charge and discharge cycles unless a set of charged ground state configurations at a specified value of a mixing ratio for the redox elements and a set of discharged ground state configurations at the same value of mixing ratio both consist of the same derivative superstructures. All members of the charged ground state set and all members of the discharged ground state set are within a same energy threshold value of the lowest-energy member of each set. The value for the energy threshold may represent a value of thermal energy calculated with Boltzmann's constant. Examples of alternative embodiments include a method for implementing the mixture stability criterion, computer hardware adapted to perform a method embodiment, and computer-readable media including a method embodiment.

    Abstract translation: 混合物稳定性标准确定在充电和放电循环期间,晶格中的至少两个氧化还原元素的混合物将不稳定,除非在氧化还原元素的混合比的指定值的一组充电基态配置下, 相同混合比值的放电基态配置都由相同的导数上层结构组成。 充电基态的所有成员和放电基态的所有成员都在每组的最低能量成员的相同的能量阈值内。 能量阈值的值可以表示用波尔兹曼常数计算的热能值。 替代实施例的示例包括用于实现混合物稳定性标准的方法,适于执行方法实施例的计算机硬件以及包括方法实施例的计算机可读介质。

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