Fast and High-Throughput Search Engine for Materials for Lithium-Ion Batteries Using Quantum Simulations

A method of determining the structure of a composite or solid solution material for a cathode in a lithium-ion battery, the method comprising:

• constructing a composite model set of structures containing two or more transition metal atoms by calculating a linear average of parent components from a building block database of hypothetical structures containing only one transition metal atom in their crystal unit cells to determine the lattice constants and atomic coordinates of candidate composition models, the structures being nearby a total energy minimum;
• screening the composite model set by employing a local order matrix to subclassify each composite model into a subset such that the composite models in each subset share the same property in local transition metal ordering, and selecting a representative model from each subset;
• and
• performing quantum simulation on at least one of the representative models to determine the structure of the composite or solid solution material.

A method of determining the structure of an alloyed anode material for an electrode in a lithium-ion battery, the method comprising:

• constructing a building block database of hypothetical structures containing only one active backbone element in their crystal unit cells by use of quantum simulation;
• constructing a composite model set of structures containing two or more active backbone elements by calculating a linear average of parent components from the building block database of hypothetical structures to determine the lattice constants and atomic coordinates of candidate composition models, the structures being nearby a total energy minimum;
• screening the composite model set by employing a local order matrix to subclassify each composite model into a subset such that the composite models in each subset share the same property in local active backbone element ordering, and selecting a representative model from each subset;
• and
• performing quantum simulation on at least one of the representative models to determine the structure of the alloyed anode material.

A method of determining the structure of an alloyed anode material for an electrode in a lithium-ion battery, the method comprising:

• constructing a composite model set of structures containing two or more active backbone elements by calculating a linear average of parent components from a building block database of hypothetical structures containing only one active backbone element in their crystal unit cells to determine the lattice constants and atomic coordinates of candidate composition models, the structures being nearby a total energy minimum;
• screening the composite model set by employing a local order matrix to subclassify each composite model into a subset such that the composite models in each subset share the same property in local active backbone element ordering, and selecting a representative model from each subset;
• and
• performing quantum simulation on at least one of the representative models to determine the structure of the alloyed anode material.