software, X-ray diffraction, DIFFRAC.SUITE

DIFFRAC.XRR Software

The choice for comprehensive X-ray reflectometry analysis

The physical properties of surfaces, ultra-thin single or multilayer coatings on a wide variety of materials are of paramount importance for their use.

X-ray reflectivity (XRR) is a unique analysis technique for the non-destructive and calibration free investigation of structural properties of thin films down to the sub-nanometer scale. These properties include layer thickness, roughness, mass density or chemical composition. Furthermore it is irrelevant whether the coating is amorphous or liquid, polycrystalline or epitaxial.

DIFFRAC.XRR is the powerful and easy-to-use software suite designed to analyze X-ray reflectometry measurements.

It features two different analysis approaches to best fit the users requirements: Direct layer thickness estimation from the XRR curves with a single mouse-click and fitting of a sample model against the measured data.

  • Quick thickness estimation via Fast Fourier Transform. „„
  • Detailed XRR analysis via sample-model based fitting using dynamical scattering theory. „„
  • Advanced automation and workflow capabilities including macro-recording and step-by-step execution. „„
  • Powerful and extensive report generator featuring template capability. „„
  • Comprehensive and extendable material and sample database.

Please download our DIFFRAC.XRR Flyer to get more information.

DIFFRAC.XRR Software - Two approaches for data evaluation

Quick XRR analysis using FFT estimation

Quick XRR Analysis using FFT Estimation

You are interested in layer thicknesses only?

DIFFRAC.XRR sets the benchmark: With a single mouse-click, the Estimate tool evaluates the layer thicknesses via a Fast Fourier Transform and directly adds the result into the corresponding graph of the XRR measurement.

The advantage of this methode is, that it does not require any pre-knowledge about the sample under investigation.

Comprehensive material database

Comprehensive Material Database

DIFFRAC.XRR features a comprehensive and user extendable material database for amorphous and crystalline materials as well as mixed crystals up to quaternary compounds.

The database includes calculation of structure factors or hkl patterns as well as X-ray properties like absorption, penetration depth, index of refraction, polarizability, etc.

DIFFRAC.XRR sets new standards: The use of additional user-defined variables in the definition of the sample model extends the flexibility and application range significantly.

Extensive reporting capabilities

Extensive Reporting Capabilities

DIFFRAC.XRR includes a professional reporting system for creating publication ready graphics and full analysis reports.

You can design your propriatary report format and save it as a template.

Reports can either be printed directly, shared as pdf-file, or further edited via .docx documents.

Detailed XRR analysis via full fitting

Detailed XRR Analysis via Full Fitting

You need to know about all properties?

For detailed analysis DIFFRAC.XRR performs accurate simulations – applying dynamical scattering theory – to optimize the parameters of the sample model (e.g. thickness, roughness, mass density) by least-squares fitting.

Experimental effects like instrumental resolution, background and the influence of the sample size are taken into account to precisely describe the measurements. Fast and reliable fitting algorithms ensure fast convergence and provide reliable results.

Sample model definition with unparalleled flexibility

Sample Model Definition with Unparalleled Flexibility

From simple single layer samples to highly complex samples containing superlattices and gradients - DIFFRAC.XRR masters them all.

Various interfacial roughness models enable a more accurate description of the different growth morphologies. The linking of layer parameters allows to impose constraints to the sample model.

The availability of additional free variable sets new standards in the flexibility of sample modelling.

Automation

Automation

Routine X-ray reflectivity analysis has never been easier.

Record your own macros and repeat them completely in a single run or in a step-by-step mode. Workflows assist through the analysis or run even fully automated – from import of the measurement data to the reporting of the results.

DIFFRAC.XRR Software - Features

1D Scan display and data processing

  • Dedicated q4 I(q) scaling to emphasize the characteristica of XRR curves
  • Display of counting statistics via error band
  • Customization of graphics and text properties for creation of publication-ready figures
  • Scaling and shifting of the intensity „„
  • Shift and scale of 2θ or q
  • „Addition and subtraction of scans „„ Normalization and merging of scans „„

 

Sample modelling and Sample Database

  • Direct connection to the Material Database for easiest creation of new samples
  • Definition of layered samples including super-lattices.
  • Easy and flexible linking of sample parameters including free variables and formula editor
  • Various models for description of interface roughness: error function, tanh, linear or sine transition function

Material Database „„

  • Support of amorphous and crystalline materials, including mixed crystals up to quaternary compounds „„
  • Comprehensive definition of crystal structures via all 230 space groups, lattice parameters and Wyckoff positions of individual atoms or ions „„
  • Transformation to higher or lower crystal symmetries „„
  • Calculation of x-ray properties like penetration and information depth, dispersion and absorption „„
  • Import and export of crystal structures in .cif and .str file format „„
  • Structure factor calculation for any wavelength in the X-ray regime „„

 

Data exchange and reporting options

  • Two-click or fully automated report generation
  • Creation of customizable, high quality analysis reports in .pdf or .docx format – or direct printing
  • Creation and storage of report templates
  • Graphics exchange options to other Windows applications: copy and paste or export as .bmp, .jpg or .png file

Estimation and model-based fitting

  • FTT analysis and automated peak search for on-thefly extraction of layer thicknesses
  • RMF: Recursive Matrix Formalism for accurate XRR simulation
  • Effective Density Model (EDM) for calculation of XRR from thin layers with large roughness
  • Fastest XRR simulation for superlattices via patented Method of EigenWaves (MEW)
  • Multiple optimization algorithms for fast, robust and effective fitting: Levenberg-Marquardt, Quasi- Newton method, Nelder-Mead and eXtended Genetic Algorithm

 

WorkFlow support

  • Fast and easy creation of new workflows via direct recording
  • Step-by-step execution
  • Capability to run workflows in batch mode
  • On-demand user interaction to refine workflow parameters

 

Operating system

  • Windows 8, 8.1 and 10 (32-bit or 64-bit)

 

Language support

  • English

Keep your DIFFRAC.XRR current

Free Maintenance Update

Regardless of your DIFFRAC.XRR version, you can always download the latest Maintenance Update from www.brukersupport.com, free-of-charge!

Bugfixes

By keeping your DIFFRAC.XRR current, you will benefit from all bugfixes made for the current but also all previously released versions. DIFFRAC.XRR Maintenance Updates are cumulative and can therefore be applied to any previous DIFFRAC.XRR version.

What are Updates?

DIFFRAC.XRR Maintenance Updates do not come with new features. If you want to benefit from the many exciting new features introduced in each new DIFFRAC.XRR version you need to purchase the latest upgrade.

Download process

  • Register at Bruker Customer Support
  • Click on the "Software" button
  • Search for the DIFFRAC.XRR Maintenance Update
  • Download the update