The present invention provides a method to calculate refinement parameters from an observed diffraction pattern for powder samples accurately. A method to calculate a best solution of the crystal structural parameters from a diffraction pattern, comprising: a third calculating step of the converged values 600 to calculate at least three converged values; a third judging step of the best converged values 700 to calculate at least three criteria from the peak-shift parameters in the converged values and to judge whether the converged values are a true solution of not by using the criteria; and a first calculating step of a global solution 800 to calculate a global solution of which is the true value by using the criteria.

Provided are an operation guide system, an operation guide method, and an operation guide program, which are capable of allowing a user to easily understand measurement of an X-ray optical system to be selected. A quantitative phase analysis device includes qualitative phase analysis result acquisition means for acquiring information on a plurality of crystalline phases contained in a sample, and weight ratio calculation means for calculating a weight ratio of the plurality of crystalline phases based on a sum of diffracted intensities corrected with respect to a Lorentz-polarization factor, a chemical formula weight, and a sum of squares of numbers of electrons belonging to each of atoms contained in a chemical formula unit, in the plurality of crystalline phases.

An X-ray diffraction method measures crystallite size distribution in a polycrystalline sample using an X-ray diffractometer with a two-dimensional detector. The diffraction pattern collected contains several spotty diffraction rings. The spottiness of the diffraction rings is related to the size, size distribution and orientation distribution of the crystallites as well as the diffractometer condition. The invention allows obtaining of the diffraction intensities of all measured crystallites at perfect Bragg condition so that the crystallite size distribution can be measured based on the 2D diffraction patterns.

Chemical components in a mixture are analysed using scattering data representing the results of a diffraction experiment performed on the mixture. Using non-negative matrix factorisation or another optimisation technique, the scattering data is deconvolved into non-negative basis components that represent contributions to the scattering data from each chemical component and fitting coefficients are derived in respect of the basis components that represent the proportions of chemical components in the mixture.

A quantitative phase analysis device for analyzing non-crystalline phases comprising at least one microprocessor configured to: acquire the powder diffraction pattern of the sample; acquire information on one non-crystalline phase and one or more crystalline phases contained in the sample; acquire a fitting function; execute whole-powder pattern fitting, acquire a fitting result; and calculate a weight ratio of the one non-crystalline phase and the one or more crystalline phases. The fitting function for each of the one or more crystalline phases is one fitting function selected from the group consisting of a first fitting function that uses an integrated intensity obtained by whole-powder pattern decomposition, a second fitting function that uses an integrated intensity obtained by observation or calculation, and a third fitting function that uses a profile intensity obtained by observation or calculation. The fitting function for the one non-crystalline phase is the third fitting function.

A method for displaying measurement results from X-ray diffraction measurement, in which a sample is irradiated with X-rays and the X-rays diffracted by the sample are detected by an X-ray detector, comprises: (1) forming a one-dimensional diffraction profile by displaying, on the basis of output data from an X-ray detector, a profile in which one orthogonal coordinate axis shows 2 angle values and another orthogonal coordinate axis shows X-ray intensity values; (2) forming a two-dimensional diffraction pattern by linearly displaying X-ray intensity data, for each 2 angle value and on the basis of output data from the X-ray detector; the X-ray intensity data being present in the circumferential direction of a plurality of Debye rings formed at each 2 angle by diffracted X-rays; and (3) displaying the two-dimensional diffraction pattern and the one-dimensional diffraction profile so as to be aligned such that the 2 angle values of both coincide with each other.

An X-ray diffraction apparatus for high resolution measurement combines the use of an X-ray source with a target having an atomic number Z less 50 with an energy resolving X-ray detector having an array of pixels and a beta radiation multilayer mirror for selecting the K-beta radiation from the X-ray source and for reflecting the K-beta radiation onto the sample where it is diffracted onto the energy resolving X-ray detector. The sample may in particular be in transmission. The sample may be a powder sample in a capillary.

A system and method are provided including an inclusion module to receive a powder sample from a powder source; a computed tomography equipment; a memory for storing program instructions; an inclusion processor, coupled to the memory, and in communication with the inclusion module, and operative to execute program instructions to: receive the powder sample; execute a computed tomography (CT) scan process of the received sample to generate a first dataset including one or more images; identify inclusions in the one or more images, via a segmentation process; reconstruct, via a reconstruction process, the identified inclusion into a 3D representation; measure the identified inclusion; mark the inclusions on one or more image slices from the 3D representations; and determine whether the powder source is contaminated based on the one or more marked images. Numerous other aspects are provided.

A quantitative phase analysis device includes: a unit for acquiring a powder diffraction pattern of the sample; a unit for acquiring information on a plurality of crystalline phases; a unit for acquiring a fitting function for each of the plurality of crystalline phases; a unit for executing whole-powder pattern fitting for the powder diffraction pattern by using the acquired fitting functions, to thereby acquire a fitting result; and a unit for calculating a weight ratio of the plurality of crystalline phases based on the fitting result. Each fitting function is selected from the group consisting of a first fitting function using an integrated intensity obtained by whole-powder pattern decomposition, a second fitting function using an integrated intensity obtained by observation or calculation, and a third fitting function using a profile intensity obtained by observation or calculation.

An electrode plate having active substance of electrochemical energy storage device is provided in the present invention, including a current collector and an electrode formed of active substance on the current collector, wherein the active substance includes first particles in form of spherical powder and second particles in form of monocrystalline structure, and an average particle size of the first particles is larger than or equal to three times of an average particle size of the second particles, and a volume ratio of the first particles in the active substance is greater than a volume ratio of the second particles in the active substance, and a breakage rate of said electrode formed by mixed first particles and second particles in rolling pressing process is smaller than or equal to 40%.