公开(公告)号：US20210286015A1

公开(公告)日：2021-09-16

申请号：US17184249

申请日：2021-02-24

Applicant: Dassault Systemes Americas Corp.

Inventor： Johan Carlsson ,  Kwan Skinner ,  Michael Doyle ,  Nick Reynolds ,  Lalitha Subramanian ,  Felix Hanke

IPC: G01R31/392 ,  H01M10/48 ,  H01M10/42 ,  G01R31/367

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.

公开(公告)号：US11442111B2

公开(公告)日：2022-09-13

申请号：US17184249

申请日：2021-02-24

Applicant: Dassault Systemes Americas Corp.

Inventor： Johan Carlsson ,  Kwan Skinner ,  Michael Doyle ,  Nick Reynolds ,  Lalitha Subramanian ,  Felix Hanke

IPC: G01R31/392 ,  G01R31/367 ,  H01M10/42 ,  H01M10/48

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.