The state-of-the-art consolidated powder X-ray analysis package

• Unified interface from qualitative analysis to structure determination
• Direct Derivation (DD) method for quantification from crystalline to amorphous samples
• Whole powder patten fitting (WPPF) based on Fundamental Parameters (FP) approach
• Supporting norms defined by ASTM, JIS and NIOSH/OSHA for respirable silica and retained austenite analysis
• Direct phase identification from 2-D data utilizing crystallite size information
• Phase identification using Crystallographic Open Database (COD)

Hybrid search/match enhancing qualification analysis

Hybrid Search/Match is crystalline phase identification based on two types of measured data: peak position and profile shape. Using this method, the accuracy of phase identification has drastically improved. It can also be used to identify crystal phases with preferred-orientation or heavily distorted lattices.

User-friendly operations for Rietveld analysis

SmartLab Studio II provides a user-friendly interface for Rietveld analysis, which enables users of any experience level to load crystal structure parameters from a database, set analysis conditions, display graphical images of crystal structures and quantify results without difficulty.

Basic package

→ High-speed search with fully automated profile fitting

Simply by loading measurement data, SmartLab Studio II executes fully automated profile fitting to calculate peak position, FWHM, integrated intensity, and crystallite size (using the Scherrer method).

→ Crystallite size distribution analysis

Using the fundamental parameter method (FP method), theoretical peak shapes are calculated based on optical information to obtain more detailed analysis results, such as crystallite size distribution.

DD method package (optional)

→ Quantification with DD method is available

Quantification can be performed using the chemical composition and total peak intensity of each crystalline phase based on the DD method. The quantification can be used to estimate the amount of unknown impurity or amorphous phase. In addition, the profile of each phase, if measured, can be used to quantify the phases in a mixture.

Quantification package (optional)

→ Simplified procedure for creating calibration curves

This optional quantification package supports various calibration methods: Internal standard method, External standard method, Standard addition method. Peak intensity can be extracted and plotted with the software to create and use calibration curves. Quantification using the calibration method is suitable for quantification and management of specific crystal phases.

Qualitative analysis package (optional)

→ Flexible search using hybrid search/match

Rigaku’s unique “Hybrid Search/Match” uses peak-base qualification, which detects heavily distorted lattices, to identify solid solution phases that are generally hard to identify. In addition, it determines whether preferred orientation exists based on separated peak intensities, which cannot be determined by the profile-base qualification.

Comprehensive analysis package (optional)

→ A variety of analyses

This package is capable of providing analysis results such as crystallite size, lattice strain, lattice parameters refinement and %crystallinity based on fully automated profile fitting executed when loading measured data. The obtained information helps understand the relationship between structure and physical properties, and allows users to compare the results of different samples.

Rietveld analysis package (optional)

→ Using the results of phase identification analysis

When a phase included in a sample is unknown, this package performs phase identification and then Rietveld analysis. Initial parameters required for Rietveld analysis are automatically estimated based on the measurement data after phase identification. This makes Rietveld analysis easy even for inexperienced users.

→ Using the Rietveld method for quantitative analysis

The Rietveld method obtains quantitative results directly from the measurement results of the sample in question, unlike the calibration curve method, which requires adding a standard reference substance to the sample and creating a calibration curve.

→ Using the WPPF method for lattice parameter refinement

Lattice parameter refinement performed by the Rietveld method or the whole powder pattern decomposition method (Pawley method) is based not only on the measured peak positions, but also on the peak shapes (WPPF method). More accurate values are obtained with the angle correction, performed using an internal standard phase or external standard sample.

→ Using FP method for theoretical peak profile calculation

The fundamental parameter method (FP method), which is used to calculate theoretical peak profiles taking into account the used optics and crystallite size distribution, shows great results for analysis of samples including several crystal phases, such as cement samples.

Structure determination package (optional)

Packaging the necessary functions for unknown crystal structure analysis To determine an initial structure in unknown crystal structure analysis, one method may not be enough. This structural analysis option offers a variety of analysis methods: Direct method and Direct space method with simulated annealing method using the popular EXPO2014, Direct space method with parallel tempering algorithm and Charge flipping.

→ Use Of OChemDb information for constraint conditions

· Calculated interatomic distance or bond angle using the Rietveld refinement method in Powder structure analysis may deviate from a reasonable value.

· In the structure determination package, OChemDb is available to set constraint settings for Rietveld refinement. This makes it possible to perform the Rietveld refinement even with an unknown crystal structure, maintaining a reasonable structure.