System and method for determining degradation dependent open cell voltage for cathode materials

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.

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.