Screening solid state ionic conductors for high ionic conductivity
First Claim
1. A high ionic conductivity solid state screen method, comprising:
- receiving a crystal structure selection for an inorganic material;
receiving a threshold value selection for diffusivity;
calculating, by a processor, a displacement of a selected atomic species in the inorganic material relative to the crystal structure;
calculating, by the processor, an estimate of diffusivity from a Skellam distribution of the displacement;
comparing the estimate of diffusivity to the threshold value selection for diffusivity;
identifying the inorganic material as a preferred material when the estimate of diffusivity is greater than or equal to the threshold value selection for diffusivity; and
providing an indication specifying whether the inorganic material is the preferred material.
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Accused Products
Abstract
Non-normal statistics applied to diffusivity calculations accelerate screening of ionic conductors for electrochemical devices such as electric storage batteries, fuel cells, and sensors. Displacements of atomic species within a crystalline structure for a candidate ionic conductor material are analyzed using a Skellam distribution optionally combined with Gaussian noise to calculate values for the standard deviation, upper error bound, and lower error bound for predicted values of diffusivity (D). When the predicted values of D have sufficient statistical precision, the diffusivity calculation is terminated and the calculated diffusivity is compared to a threshold value of diffusivity. When the threshold has been exceeded, the candidate ionic conductor may be listed as a preferred good conductor. When the calculated diffusivity fails to exceed the threshold, the material may be listed as a poor conductor and may be eliminated from further consideration.
26 Citations
21 Claims
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1. A high ionic conductivity solid state screen method, comprising:
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receiving a crystal structure selection for an inorganic material; receiving a threshold value selection for diffusivity; calculating, by a processor, a displacement of a selected atomic species in the inorganic material relative to the crystal structure; calculating, by the processor, an estimate of diffusivity from a Skellam distribution of the displacement; comparing the estimate of diffusivity to the threshold value selection for diffusivity; identifying the inorganic material as a preferred material when the estimate of diffusivity is greater than or equal to the threshold value selection for diffusivity; and providing an indication specifying whether the inorganic material is the preferred material. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11)
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12. A high ionic conductivity solid state screening apparatus comprising:
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a processor; and a memory coupled to the processor, the memory including instructions executable by the processor to; receive a crystal structure selection for an inorganic material; receive a threshold value selection for diffusivity; calculate a displacement of a selected atomic species in the inorganic material relative to the crystal structure; calculate an estimate of diffusivity from a Skellam distribution of the displacement; compare the estimate of diffusivity to the threshold value selection for diffusivity; identify the inorganic material as a preferred material when the estimate of diffusivity is greater than or equal to the threshold value selection for diffusivity; and provide an indication specifying whether the inorganic material is the preferred material. - View Dependent Claims (13, 14, 15, 16, 17, 18, 19, 20)
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21. A non-transitory computer readable storage medium including instructions executable by a processor comprising the steps of:
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receiving a crystal structure selection for an inorganic material; receiving a threshold value selection for diffusivity; calculating a displacement of a selected atomic species in the inorganic material relative to the crystal structure; calculating an estimate of diffusivity from a Skellam distribution of the displacement; comparing the estimate of diffusivity to the threshold value selection for diffusivity; identifying the inorganic material as a preferred material when the estimate of diffusivity is greater than or equal to the threshold value selection for diffusivity; and providing an indication specifying whether the inorganic material is the preferred material.
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Specification