Structure Factor Calculation for Crystalline Materials
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Solution Overview
Problem
Conventional methods for estimating the local structure of crystalline materials require complex parameter settings, leading to high calculation costs and difficulties in generating structural models that accurately explain measured data.
Innovation Solution
A processing apparatus and method that calculates a structure factor from total scattering data, separating it into short-range and long-range correlations, allowing for the generation of a structural model with reduced calculation costs and improved accuracy by analyzing both the data and model characteristics together.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If conventional methods (RMCPOW, RMCProfile, or Patent Document 1) are used to calculate diffracted peaks, then structural model estimation can be performed, but complicated parameter settings are required and calculation costs increase
Solution Approach 1:
The patent segments the structure factor calculation into two distinct parts: a first structure factor from measured total scattering data and a second structure factor from structural model data. This segmentation allows each part to be processed independently with appropriate methods, eliminating the need for complicated parameter settings while maintaining accuracy.
Solution Approach 2:
The patent extracts the resolution function and atomic scattering factor handling from the user's responsibility by automatically incorporating them into the second structure factor calculation from the structural model. This extraction eliminates the need for users to manually set these complex parameters.
2Measurement precision
If parameters with wave number dependency (resolution function, atomic scattering factor) are strictly handled, then calculation accuracy improves, but user parameter setting burden and calculation cost increase
Solution Approach 1:
The structural model data automatically provides the resolution function and atomic scattering factor information needed for accurate structure factor calculation. The system serves itself by extracting these parameters from the structural model without requiring external user input or separate software tools like GSAS.
3Measurement precision
If GSAS software is used to calculate profile-function parameters separately, then accurate structural parameters can be obtained, but additional conversion operations are required and calculation cost increases
Solution Approach 1:
The patent merges the structure factor calculation from measured data with the structure factor calculation from structural model data into a unified process. This combination eliminates the need for separate GSAS software operations and converter tools, streamlining the workflow while maintaining accuracy.
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
The approach simplifies parameter setting, reduces calculation costs, and generates a highly accurate structural model that effectively explains measured data, overcoming the limitations of existing methods.
Implementation Method 1
a data converting section for separating the first structure factor into a short-range correlation and a long-range correlation
Implementation Method 2
acquiring a structural model indicating an atomic arrangement in a finite region, calculating a short-range scattering intensity of the structural model and calculating a second structure factor from the short-range scattering intensity and the long-range correlation
Data Source
AI summary
A processing apparatus for processing a structure factor including total scattering data and data of a structural model are provided comprises a structure factor acquiring section for acquiring a first structure factor based on measured total scattering data; a data converting section for separating the first structure factor into a short-range correlation and a long-range correlation; and a scattering intensity calculating section for acquiring a structural model indicating an atomic arrangement in a finite region, calculating a short-range scattering intensity of the structural model and calculating a second structure factor from the short-range scattering intensity and the long-range correlation.