Quantitative Phase Analysis Using Whole-Powder Pattern Fitting
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Solution Overview
Problem
Current quantitative phase analysis methods for samples containing multiple crystalline phases are complex and require extensive data, such as crystallographic information or calibration curves, limiting their versatility and speed.
Innovation Solution
A device and method for quantitative phase analysis that includes powder diffraction pattern acquisition, qualitative phase analysis, fitting function selection from integrated, observed, or profile intensity-based functions, and whole-powder pattern fitting to calculate weight ratios of crystalline phases, allowing for simpler and more accurate analysis without the need for extensive reference data.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If conventional quantitative phase analysis methods are used, then measurement precision is improved, but device complexity and data requirements increase significantly
Solution Approach 1:
The patent extracts and utilizes only the essential information from powder diffraction patterns (intensity and position data) while discarding unnecessary complex processing steps. By focusing on the core diffraction data rather than requiring extensive crystallographic information or calibration curves, the method achieves accurate quantitative phase analysis with simplified procedures.
Solution Approach 2:
The patent creates a computational model that simulates powder diffraction patterns for quantitative phase analysis. Instead of requiring physical calibration samples or complex experimental setups, the method uses calculated diffraction patterns based on known phase databases, enabling accurate analysis without extensive reference data or complex device configurations.
2Measurement precision
If conventional quantitative phase analysis methods are used, then measurement precision is improved, but analysis time increases due to extensive data requirements
Solution Approach 1:
The patent performs preliminary preparation of phase databases and diffraction pattern calculations before actual analysis. By pre-computing reference diffraction patterns and storing them in accessible databases, the method eliminates the need for time-consuming calibration measurements or complex real-time computations during sample analysis, significantly reducing analysis time while maintaining precision.
3Measurement precision
If conventional quantitative phase analysis methods are used, then measurement precision is improved, but versatility decreases due to specific data requirements
Solution Approach 1:
The patent develops a universal quantitative phase analysis method that can analyze various types of samples containing crystalline phases without requiring sample-specific calibration or specialized procedures. By using general powder diffraction data and computational modeling applicable to any crystalline material, the method achieves both high precision and broad versatility across different sample types and applications.
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 straightforward and accurate quantitative phase analysis of samples with multiple crystalline phases, reducing the complexity and data requirements of existing methods, thereby improving analysis efficiency and versatility.
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 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.