Simulated X-ray diffraction spectra for analysis of crystalline materials
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United States of America Patent
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Mar 7, 2017
Grant Date -
May 24, 2012
app pub date -
Nov 23, 2010
filing date -
Dec 12, 2008
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Abstract
Methods and computer programs to quantify defects in an experimentally synthesized material for use in a battery are provided. A method includes an operation for obtaining spectra of the experimentally synthesized material. Further, defected structures of a crystalline structure are created via simulation, and spectra of the defected structures are obtained via simulation. In another method operation, the spectra of the experimentally synthesized material is compared to the spectra of the defected structures obtained via simulation, and if the spectra of the experimentally synthesized material is substantially equal to the spectra of the defected structures obtained via simulation then the defects in the experimentally synthesized material are quantified according to the defects in the defected structures.
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