Abstract: Methods and systems for predicting lithium battery properties are presented. In one embodiment, a method includes an operation for creating an equivalent circuit of a battery cell, where the equivalent circuit includes a cathode equivalent circuit and a remainder equivalent circuit. Further, parameters for the cathode equivalent circuit are calculated using Quantum Mechanical (QM) simulation. Also included in the method are operations for obtaining parameters for the remainder equivalent circuit via experimentation, and for calculating the lithium battery properties using the equivalent circuit.

Abstract: 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.

Abstract: A process for producing a silicon:silicon oxide:lithium composite (SSLC) material useful as a negative electrode active material for non-aqueous battery cells includes: producing a partially lithiated SSLC material by way of mechanical mixing; subsequently producing a further prelithiated SSLC material by way of spontaneous lithiation procedure; and subsequently producing a delithiated SSLC material by way of reacting lithium silicide within the dispersed prelithiated SSLC material with organic solvent(s) to extract lithium from the prelithiated SSLC material, until reactivity of lithium silicide within the prelithiated SSLC material with the organic solvent(s) ceases. The delithiated SSLC material is a porous plastically deformable matrix having nano silicon embedded therein. The delithiated SSLC material can have a lithium silicide content of less than 0.5% by weight.

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.

Abstract: A process for producing a silicon:silicon oxide: lithium composite (SSLC) material useful as a negative electrode active material for non-aqueous battery cells includes: producing a partially lithiated SSLC material by way of mechanical mixing; subsequently producing a further prelithiated SSLC material by way of spontaneous lithiation procedure; and subsequently producing a delithiated SSLC material by way of reacting lithium silicide within the dispersed prelithiated SSLC material with organic solvent(s) to extract lithium from the prelithiated SSLC material, until reactivity of lithium silicide within the prelithiated SSLC material with the organic solvent(s) ceases. The delithiated SSLC material is a porous plastically deformable matrix having nano silicon embedded therein. The delithiated SSLC material can have a lithium silicide content of less than 0.5% by weight.

Abstract: 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.