US 10,177,398 B2 · Li-ion battery capacity and voltage prediction using quantum simulations

Abstract

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.

Claims19

Dependent claims

A method for fabricating a lithium battery which includes predicting lithium battery properties, the method comprising:

selecting candidate structures for a lithium battery;
obtaining a plurality of delithiated structures of the candidate structures with different lithium concentrations;
calculating quantum mechanical (QM) energies of the delithiated structures;
developing a functional form, wherein the function form is employed to obtain a voltage of the lithium battery, the functional form being a function of a lithium concentration and being based on the QM energies of the delithiated structures;
calculating a capacity of the lithium battery based on a selected lithium concentration using the functional form, wherein the capacity depends on a voltage of the functional form for the selected lithium concentration which is equal to a selected cut-off voltage;
selecting a desired candidate structure from the candidate structures which satisfies basic design requirements for building the lithium battery;
and
fabricating the lithium battery with the candidate structure for testing.

5 more elements

A method of fabricating a lithium battery which includes a computer program embedded in a non-transitory computer-readable storage medium, when executed by one or more processors, for predicting lithium battery properties in the fabrication of a lithium battery, the method comprising:

employing the computer program which includes,
program instructions for selecting candidate structures for the battery,
program instructions for obtaining a plurality of delithiated structures of the candidate structures with different lithium concentrations,
program instructions for calculating quantum mechanical (QM) energies of the delithiated structures,
program instructions for developing a functional form to obtain a voltage of the lithium battery, the functional form being a function of a lithium concentration and being based on the QM energies of the delithiated structures, and
program instructions for calculating a capacity of the lithium battery based on a selected lithium concentration, wherein the capacity depends on a voltage of the functional form for the selected lithium concentration which is equal to a selected cut-off voltage;
selecting a desired candidate structure from the candidate structures which satisfies basic design requirements for building the lithium battery;
and
fabricating the lithium battery with the candidate structure for testing.

6 more elements

Dependencies are inferred from the claim text.

Li-ion battery capacity and voltage prediction using quantum simulations

Life of this patent

Li-ion battery capacity and voltage prediction using quantum simulations

Life of this patent

Abstract

Claims19