Fast and High-Throughput Search Engine for Materials for Lithium-Ion Batteries Using Quantum Simulations
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United States of America Patent
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Issued Date -
Jun 18, 2009
app pub date -
Dec 12, 2008
filing date -
Dec 14, 2007
priority date (Note) -
Abandoned
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Abstract
Provided are methods and systems for determining the structure of a composite or solid solution material for an electrode in lithium-ion batteries. In one embodiment, a method is presented where a building-block database of hypothetical structures containing only one transition metal atom is constructed by use of quantum simulation. Then, a composite model set of structures containing two or more transition metal atoms is constructed by calculating a linear average of parent components from the building-block database of hypothetical structures to determine lattice constants and atomic coordinates of candidates. The composite model set is screened with a local order matrix to subclassify composite models into a subset, such that the composite models share the same property in local transition metal ordering. Still yet, a representative from each subset is selected and a quantum simulation on the representative models is performed to determine the structure of the material.
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