US 10,161,888 B2Granted

Crystalline phase identification method, crystalline phase identification device, and X-ray diffraction measurement system

AssigneeRigaku Corporation

InventorsYukiko Ikeda, Keigo Nagao, Akihiro Himeda

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Abstract

A crystalline phase contained in a sample is identified, from X-ray diffraction data of the sample which contain data of a plurality of ring-shaped diffraction patterns, using a database in which are registered data related to peak positions and peak intensity ratios of X-ray diffraction patterns for a plurality of crystalline phases. Peak positions and peak intensities for a plurality of the diffraction patterns are detected from the X-ray diffraction data (step 102), and the circumferential angle versus intensity data of the diffraction patterns is created (step 103). The diffraction patterns are grouped into a plurality of clusters on the basis of the circumferential angle versus intensity data (step 105). Crystalline phase candidates contained in the sample are searched from the database on the basis of sets of ratios of peak positions and peak intensities of the diffraction patterns grouped into the same cluster (step 106).

Claims12

Dependent claims

A crystal phase identification method for identifying a crystal phase contained in a sample, the method comprising:

generating x-rays, by an x-ray generator of an x-ray diffractometer within an x-ray diffraction measurement system, and irradiating the generating x-rays on the sample;
detecting, by an x-ray detector of the x-ray diffractometer, x-rays diffracted by the sample;
transmitting, via an output device, of the x-ray diffractometer, X-ray diffraction data to a crystalline phase identification device of the x-ray diffraction measurement system, wherein said x-ray diffraction data contains data of a plurality of ring-shaped diffraction patterns,
detecting, by a central processing unit of the crystalline phase identification device, peak positions in a 2θ direction and peak intensities in the 2θ direction for the plurality of ring-shaped diffraction patterns from the X-ray diffraction data;
based on circumferential angles of the ring-shaped diffraction patterns of the plurality of ring-shaped diffraction patterns, creating, by the central processing unit, circumferential angle versus intensity data for the plurality of ring-shaped diffraction patterns in the peak positions of a 2θ-I profile;
grouping, by the central processing unit of the crystalline phase identification device, the ring-shaped diffraction patterns of the plurality of ring-shaped diffraction patterns into a plurality of clusters on a basis of the created circumferential angle versus intensity data;
extracting, by the central processing unit, from a database of the crystalline phase identification device, crystalline phases that demonstrate peak positions and peak intensity ratios corresponding to the peak positions and peak intensity ratios of the ring-shaped diffraction patterns grouped into the same cluster, and
displaying, by the central processing unit, on a display device, the extracted crystalline phases.

5 more elements

An x-ray diffraction measurement system for identifying a crystal phase contained in a sample, comprising:

an x-ray diffractometer including an x-ray generator, an x-ray detector, and an output device, wherein
the x-ray diffractometer is configured to generate x-rays, via the x-ray generator, and irradiate the generated x-rays on the sample,
the x-ray detector detects x-rays diffracted by the sample, and
the output device outputs x-ray diffraction data, wherein the x-ray diffraction data contains data of a plurality of ring-shaped diffraction patterns, and
a crystalline phase identification device including a central processing unit and a database device, wherein the central processing unit is configured to
detect peak positions in a 2θ-direction and peak intensities in the 2θ-direction for the plurality of ring-shaped diffraction patterns from the X-ray diffraction data,
create, based on circumferential angles of the ring-shaped diffraction patterns of the plurality of ring-shaped diffraction patterns, circumferential angle versus intensity data for the plurality of the plurality of ring-shaped diffraction patterns in the peak positions of a 2θ-I profile,
group the diffraction patterns of the plurality of ring-shaped diffraction patterns into a plurality of clusters on a basis of the created circumferential angle versus intensity data,
extract, from the database device, stored crystalline phases that demonstrate peak positions and peak intensity ratios corresponding to the peak positions and peak intensity ratios of the plurality of ring-shaped diffraction patterns grouped into the same cluster, and
display, on a display device, the extracted crystalline phases.

7 more elements

Dependencies are inferred from the claim text.

Facts

Application: 15/479,473Filed 5 Apr 2017
Priority: JP 2016-10375024 May 2016
Published: US 2017/0343492 A130 Nov 2017
Granted: 25 Dec 2018
Term ends: Not estimatedThe source records don’t support an estimate.

Classification8 codes

G01N 23/207
By using diffraction of the radiation by the materials, e.g. for investigating crystal structure; by using scattering of the radiation by the…:…
G01N 2223/0566
Diffraction: analysing diffraction pattern
G01N 2223/304
Accessories, mechanical or electrical features: electric circuits, signal processing
G01N 2223/401
Imaging: image processing