High-throughput method to predict bulk properties of inorganic materials
US10773959B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | May 17, 2017 |
| Grant date | Sep 15, 2020 |
| Priority date | — |
| Expiry date | Feb 20, 2039 |
Classification
- Technology area (CPC C)Chemistry; Metallurgy
- CPC primaryC01P2002/77
- WIPO fieldMaterials, metallurgy
- WIPO sectorChemistry
Abstract
Methods for representing crystal structure of inorganic materials in matrix form, and for quantitative comparison of multiple inorganic materials, can be employed to identify candidate materials with high potential to possess a desired property. Such methods can include conversion of an atomic coordinate set to a coordinate set for an anion only lattice, anion substitution, and unit cell re-scaling. Such methods can further include simulation of x-ray diffraction data for modified anion-only lattices, and generation of n×2 matrices from the simulated diffraction data. Quantitative structural similarity values can be derived from the n×2 matrices. The quantitative structural similarity values can be useful for structural categorization, as well as prediction of functional properties.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.