Abstract: An automated system and method to investigate degradation of cathode materials in batteries via atomistic simulations, and in particular by simulating the creation of atomistic defects in the cathode material, which occurs during charge cycling. A systematic procedure relates the degradation of battery performance metrics to underlying structural changes due to atomic rearrangements within the material, for example through density functional theory simulations. The performance metrics modeled with this approach include the Open Cell Voltage (OCV) as well as the discharge capacity curve.

Abstract: Embodiments generate computer based models, e.g., computer aided design (CAD) models, of materials. One such embodiment selects at least one section of a model representing a unit of a material. In turn, at least one physical or chemical property of the model is estimated based upon a proposed modification to the selected at least one section of the model and a proposed modification to a remainder of the model representing the unit of material. This selecting and estimating is iterated until the estimated at least one physical or chemical property conforms to a user specification of the at least one physical or chemical property. In this way, such an embodiment creates a model of a subject material that conforms to user specified physical and chemical properties.

Abstract: An automated system and method to investigate degradation of cathode materials in batteries via atomistic simulations, and in particular by simulating the creation of atomistic defects in the cathode material, which occurs during charge cycling. A systematic procedure relates the degradation of battery performance metrics to underlying structural changes due to atomic rearrangements within the material, for example through density functional theory simulations. The performance metrics modeled with this approach include the Open Cell Voltage (OCV) as well as the discharge capacity curve.