Quantitative Phase Analysis via Whole-Powder Pattern Fitting
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Solution Overview
Problem
Current methods for quantitative phase analysis of samples containing non-crystalline phases are cumbersome and alter the sample state due to the need for adding standard reference materials, lacking simplicity and versatility.
Innovation Solution
A device and method for performing quantitative phase analysis using whole-powder pattern fitting, which acquires and processes powder diffraction patterns to calculate weight ratios of non-crystalline and crystalline phases without requiring standard reference materials, employing integrated intensity, profile intensity, or integrated composition formulas.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If standard reference materials are added to the sample for quantitative phase analysis of non-crystalline phases, then measurement precision is improved, but device complexity and ease of operation deteriorate due to additional preparation steps and sample alteration
Solution Approach 1:
The invention extracts and eliminates the need for standard reference materials from the analysis process. By using whole-powder pattern fitting that directly models the diffraction patterns of crystalline and non-crystalline phases without requiring external standards, the method removes the cumbersome step of adding reference materials while maintaining quantitative analysis accuracy
Solution Approach 2:
The quantitative phase analysis method achieves universality by handling both crystalline and non-crystalline phases within a single unified framework. The whole-powder pattern fitting approach can simultaneously analyze mixed phases without requiring different procedures or reference materials for each phase type, simplifying the overall analysis process
2Measurement precision
If standard reference materials are added to the sample, then measurement precision is improved, but loss of substance occurs due to sample alteration
Solution Approach 1:
The invention extracts and eliminates the need for standard reference materials from the analysis process. By using whole-powder pattern fitting that directly models the diffraction patterns of crystalline and non-crystalline phases without requiring external standards, the method removes the cumbersome step of adding reference materials while maintaining quantitative analysis accuracy
Solution Approach 2:
The method enables the sample to serve itself by using its own diffraction pattern information for quantitative analysis. The whole-powder pattern fitting approach extracts phase quantity information directly from the sample's inherent diffraction characteristics without requiring external reference materials, thus preserving the sample's original state
3Ease of operation
If whole-powder pattern fitting is used for quantitative phase analysis of non-crystalline phases, then ease of operation is improved, but measurement precision may deteriorate without standard reference materials
Solution Approach 1:
The quantitative phase analysis method achieves universality by handling both crystalline and non-crystalline phases within a single unified framework. The whole-powder pattern fitting approach can simultaneously analyze mixed phases without requiring different procedures or reference materials for each phase type, simplifying the overall analysis process
Solution Approach 2:
The invention employs parameter optimization in the whole-powder pattern fitting process to achieve accurate quantitative analysis. By adjusting and optimizing fitting parameters such as phase fractions, profile parameters, and background parameters, the method achieves measurement precision comparable to or better than traditional methods that use standard reference materials
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
Enables accurate and simpler quantitative phase analysis of samples containing non-crystalline phases without altering the sample state, improving efficiency and reliability by directly deriving phase ratios from diffraction patterns.
Implementation Method 1
a powder diffraction pattern of the sample is acquired, for example, by measurement using an X-ray diffractometer
Data Source
AI summary
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.