# US 11,442,111 B2 · System and method for determining degradation dependent open cell voltage for cathode materials > Agents: this data is available as JSON from the patentgrep API and MCP server — see https://patentgrep.com/llms.txt - Number: US 11,442,111 B2 - Document ID: US11442111B2 - Status: Granted - Kind: B2 - Application number: 17/184,249 - Filed: 2021-02-24 - Published: 2021-09-16 - Granted: 2022-09-13 - Earliest claimed: 2020-03-10 - Assignees: Dassault Systemes Americas Corp. - Applicants: Dassault Systemes Americas Corp. - Inventors: Johan Carlsson; Kwan Skinner; Michael Doyle; Nick Reynolds; Lalitha Subramanian; Felix Hanke - Web page: https://patentgrep.com/patent/US11442111B2 ## CPC - G01R 31/392: Determining battery ageing or deterioration, e.g. state of health - H01M 4/525: of mixed oxides or hydroxides containing iron, cobalt or nickel for inserting or intercalating light metals, e.g. LiNiO2, LiCoO2 or LiCoOxFy - G01R 31/367: Software therefor, e.g. for battery testing using modelling or look-up tables - G06F 30/20: Design optimisation, verification or simulation (optimisation, verification or simulation of circuit designs G06F30/30) - G06F 30/27: using machine learning, e.g. artificial intelligence, neural networks, support vector machines [SVM] or training a model - H01M 10/0525: Rocking-chair batteries, i.e. batteries with lithium insertion or intercalation in both electrodes; Lithium-ion batteries - H01M 10/4285: {Testing apparatus} - H01M 10/48: Accumulators combined with arrangements for measuring, testing or indicating the condition of cells, e.g. the level or density of the electrolyte (constructional details of current conducting connections for detecting conditions inside cells or batteries, e.g. details of voltage sensing terminals, H01M50/569) - G06F 2111/08: Probabilistic or stochastic CAD - G06F 2111/10: Numerical modelling - G01R: MEASURING ELECTRIC VARIABLES; MEASURING MAGNETIC VARIABLES (indicating correct tuning of resonant circuits H03J3/12) - H01M: PROCESSES OR MEANS, e.g. BATTERIES, FOR THE DIRECT CONVERSION OF CHEMICAL ENERGY INTO ELECTRICAL ENERGY - G06F: ELECTRIC DIGITAL DATA PROCESSING (computer systems based on specific computational models G06N) ## 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. ## Claims ### Claim 1 A computer-implemented method of determining a degradation dependent open cell voltage for a cathode material of a battery, the computer-implemented method comprising: determining, in a manner automated by a processor, a degradation dependent model of the cathode material during operation of the battery, the degradation dependent model being stored in a first data structure by the processor and comprising: (i) possible atomic configurations of the cathode material during operation of the battery at each of a plurality of stoichiometries or capacities of the cathode material, the possible atomic configurations comprising configurations with degradation defects produced by atomic rearrangements within the cathode material during operation of the battery, the configurations with degradation defects comprising configurations with partial or complete blockage of charge carrying sites within the cathode material, the atomic rearrangements comprising the partial or complete blockage of the charge carrying sites during operation of the battery, and (ii) the total energy of the possible atomic configurations; determining and storing in a second data structure a lowest total energy atomic configuration of the cathode material and associated lowest total energy at each of the plurality of stoichiometries or capacities, the determining being performed by the processor in an automated manner based on the degradation dependent model, stored in the first data structure, of the cathode material during operation; determining and storing in a third data structure an open cell voltage of the cathode material at each stoichiometry or capacity, the determining being performed by the processor in an automated manner based on the lowest total energy at each stoichiometry or capacity, stored in the second data structure; and thereby determining the degradation dependent open cell voltage for the cathode material of the battery. ### Claim 2 (depends on 1) The computer-implemented method of claim 1, wherein the configurations with partial or complete blockage of the charge carrying sites comprise configurations with anti-sites formed by exchange of position of a transition metal atom with an alkali ion. ### Claim 3 (depends on 2) The computer-implemented method of claim 2, wherein the configurations comprise a framework of transition metal atoms from which alkali metal ions are removed during charging, and into which alkali metal ions can be replaced during discharging unless blocked by the degradation defects. ### Claim 4 (depends on 1) The computer-implemented method of claim 1, wherein the determining and storing in the third data structure of the open cell voltage of the cathode material at each stoichiometry or capacity, comprises determining, in an automated manner using the processor, a difference in chemical potential of a charge carrier in the cathode material versus a reference charge carrier electrode as a function of the charge carrier concentration. ### Claim 5 (depends on 1) The computer-implemented method of claim 1, wherein the cathode material comprises a transition metal and an alkali ion, and wherein the stoichiometry comprises concentration of the alkali ion. ### Claim 6 (depends on 1) The computer-implemented method of claim 1, wherein determining the degradation dependent model comprises determining, in an automated manner using the processor, the possible atomic configurations using a probabilistic model, and storing the possible atomic configurations in the first data structure. ### Claim 7 (depends on 1) The computer-implemented method of claim 1, wherein determining the degradation dependent model comprises determining, in an automated manner using the processor, the possible atomic configurations using at least one of: a Monte Carlo method, a genetic algorithm, and an enumeration search; and storing the possible atomic configurations in the first data structure. ### Claim 8 (depends on 1) The computer-implemented method of claim 1, wherein determining the degradation dependent model comprises modeling the atomic configurations, in an automated manner using the processor, using a quantum mechanical model of atoms of the cathode material. ### Claim 9 (depends on 8) The computer-implemented method of claim 8, wherein the quantum mechanical model comprises a model based on density functional theory, implemented in an automated manner using the processor. ### Claim 10 (depends on 1) The computer-implemented method of claim 1, further comprising: determining, in an automated manner using the processor, and storing in the third data structure, an open cell voltage of a first cathode material at each stoichiometry or capacity; determining, in an automated manner using the processor, and storing in a fourth data structure, an open cell voltage of a second cathode material at each stoichiometry or capacity; comparing, in an automated manner using the processor, an open cell voltage of the first cathode material from the third data structure with an open cell voltage of the second cathode material from the fourth data structure, and storing a result of the comparing in a fifth data structure; and reporting, in an automated manner using the processor, the result of the comparing of the open cell voltage of the first cathode material with the open cell voltage of the second cathode material. ### Claim 11 A computer system for determining a degradation dependent open cell voltage for a cathode material of a battery, the computer system comprising: a degradation dependent modeling module configured to determine, in a manner automated by a processor, a degradation dependent model of the cathode material during operation of the battery, and to use the processor to store in memory the degradation dependent model in a first data structure comprising: (i) possible atomic configurations of the cathode material during operation of the battery at each of a plurality of stoichiometries or capacities of the cathode material, the possible atomic configurations comprising configurations with degradation defects produced by atomic rearrangements within the cathode material during operation of the battery, the configurations with degradation defects comprise configurations with partial or complete blockage of charge carrying sites within the cathode material, the atomic rearrangements comprising the partial or complete blockage of the charge carrying sites during operation of the battery, and (ii) the total energy of the possible atomic configurations; a stable configuration module configured to determine and store in memory in a second data structure a lowest total energy atomic configuration of the cathode material and associated lowest total energy at each of the plurality of stoichiometries or capacities, the stable configuration module being configured to determine the lowest total energy atomic configuration and associated lowest total energy using the processor in an automated manner based on the degradation dependent model, stored in the first data structure, of the cathode material during operation; and an open cell voltage determination module configured to determine and store in memory in a third data structure an open cell voltage of the cathode material at each stoichiometry or capacity, and to thereby determine the degradation dependent open cell voltage for the cathode material of the battery, the open cell voltage determination module being configured to determine the open cell voltage using the processor in an automated manner based on the lowest total energy at each stoichiometry or capacity, stored in the second data structure. ### Claim 12 (depends on 11) The computer system of claim 11, wherein the configurations with partial or complete blockage of the charge carrying sites comprise configurations with anti-sites formed by exchange of position of a transition metal atom with an alkali ion. ### Claim 13 (depends on 12) The computer system of claim 12, wherein the configurations comprise a framework of transition metal atoms from which alkali metal ions are removed during charging, and into which alkali metal ions can be replaced during discharging unless blocked by the degradation defects. ### Claim 14 (depends on 11) The computer system of claim 11, wherein the open cell voltage determination module is configured to determine the open cell voltage of the cathode material at each stoichiometry or capacity by determining, in an automated manner using the processor, a difference in chemical potential of a charge carrier in the cathode material versus a reference charge carrier electrode as a function of the charge carrier concentration. ### Claim 15 (depends on 11) The computer system of claim 11, wherein the cathode material comprises a transition metal and an alkali ion, and wherein the stoichiometry comprises concentration of the alkali ion. ### Claim 16 (depends on 11) The computer system of claim 11, wherein the degradation dependent modeling module is configured to determine the degradation dependent model by determining, in an automated manner using the processor, the possible atomic configurations using a probabilistic model, and to store in memory the possible atomic configurations in the first data structure. ### Claim 17 (depends on 11) The computer system of claim 11, wherein the degradation dependent modeling module is configured to determine the degradation dependent model by determining, in an automated manner using the processor, the possible atomic configurations using at least one of: a Monte Carlo method, a genetic algorithm, and an enumeration search; and to store the possible atomic configurations in memory in the first data structure. ### Claim 18 (depends on 11) The computer system of claim 11, wherein the degradation dependent modeling module is configured to determine the degradation dependent model by modeling the atomic configurations, in an automated manner using the processor, using a quantum mechanical model of atoms of the cathode material. ### Claim 19 (depends on 18) The computer system of claim 18, wherein the quantum mechanical model comprises a model based on density functional theory, implemented in an automated manner using the processor. ### Claim 20 (depends on 11) The computer system of claim 11, further comprising: a cathode materials comparison module configured to compare, in an automated manner using the processor, an open cell voltage of a first cathode material from the third data structure with an open cell voltage of a second cathode material from a fourth data structure, and to store in memory a result of the comparing in a fifth data structure; and a reporting module configured to report, in an automated manner using the processor, the result from the fifth data structure of the comparing of the open cell voltage of the first cathode material with the open cell voltage of the second cathode material. ### Claim 21 A non-transitory computer-readable medium configured to store instructions for determining a degradation dependent open cell voltage for a cathode material of a battery, the instructions, when loaded into working memory and executed by a processor, cause the processor to determine the degradation dependent open cell voltage for the cathode material of the battery by: determining, in a manner automated by a processor, a degradation dependent model of the cathode material during operation of the battery, the degradation dependent model being stored in a first data structure by the processor and comprising: (i) possible atomic configurations of the cathode material during operation of the battery at each of a plurality of stoichiometries or capacities of the cathode material, the possible atomic configurations comprising configurations with degradation defects produced by atomic rearrangements within the cathode material during operation of the battery, the configurations with degradation defects comprising configurations with partial or complete blockage of charge carrying sites within the cathode material, the atomic rearrangements comprising the partial or complete blockage of the charge carrying sites during operation of the battery, and (ii) the total energy of the possible atomic configurations; determining and storing in a second data structure a lowest total energy atomic configuration of the cathode material and associated lowest total energy at each of the plurality of stoichiometries or capacities, the determining being performed by the processor in an automated manner based on the degradation dependent model, stored in the first data structure, of the cathode material during operation; determining and storing in a third data structure an open cell voltage of the cathode material at each stoichiometry or capacity, the determining being performed by the processor in an automated manner based on the lowest total energy at each stoichiometry or capacity, stored in the second data structure; and thereby determining the degradation dependent open cell voltage for the cathode material of the battery.