SYSTEM AND METHOD TO QUANTIFY STRUCTURAL PROPERTIES AND PREDICT BULK PROPERTIES OF INORGANIC MATERIALS专利检索- 锂的化合物专利检索查询-专利查询网

SYSTEM AND METHOD TO QUANTIFY STRUCTURAL PROPERTIES AND PREDICT BULK PROPERTIES OF INORGANIC MATERIALS
申请号	US15597651	申请日	2017-05-17	公开(公告)号	US20180336288A1	公开(公告)日	2018-11-22
申请人	Toyota Motor Engineering & Manufacturing North America, Inc.;			发明人	Chen Ling; Ying Zhang; Zhiqian Chen; Debasish Banerjee;
摘要	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.
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