DIFFRAC. TOPAS

Bright spot

Is the result of innovation

TOPAS is a software, based on curve fitting is used for quantitative analysis, microstructure analysis, and crystal structure analysis.TOPAS has a unique advantage is that it can seamlessly integrate current using all the curve fitting technology and related applications, including:

Unimodal and full spectrum fitting
indexing
Full spectrum decomposition
Structure determination and refinement
Microstructure analysis
Q quantitative analysis

TOPAS based on general nonlinear least squares system, designed for integration of different types of Bragg diffraction and the distribution function and design data.Including to optimize any number of powder diffraction and single crystal diffraction and PDF data set (lab and synchrotron X-ray, the CW and TOF neutron data).

With its unique analysis capabilities, both in industry and in academia, TOPAS is by far the most commonly used Bragg and PDF data optimization software.

Use Google Scholar search "TOPAS Bruker or Coelho", in order to understand the user's application, list of references and get rich.

TOPAS window

Quantitative analysis of

TOPAS has greatly expanded the quantitative phase analysis based on curve fitting function and application fields.

TOPAS has a unique type of peak modeling capabilities (based on convolution method of curve fitting, the basic instrument parameters, etc.), to understand each accurate curve shape of crystal and amorphous phase, making for more complex mixture higher accuracy of quantitative analysis.

Microstructure analysis

Na - micro p-hydroxy benzoic acid esters of anisotropic strain (Dinnebierd et al., 1999)

TOPAS is the most advanced micro structure analysis provides a distinct possibility.Due to the direct convolution method is used, TOPAS can accurately distinguish between instrument and contribution to the powder spectra, a single sample to determine the microstructure parameters have physical meaning.

Instrument function can make use of the appropriate standard reference material to measure, can also be calculated by basic parameters (FRA).

, analysis of the microstructure can be predefined or user defined microstructure model to match data directly.TOPAS support not only based on the integral width of the traditional method of all sorts of isotropic and anisotropic model, also support the WPPM method, it is a complete physical microstructure analysis method.

Structure determination and refinement

TOPAS for any orderly or disorderly mineral, metal structure analysis of organic matter and organic matter provides a unique and extremely powerful method.

The most important thing is, this kind of method seamlessly integrate the three different structure determination, improve and refinement methods:

Global Rietveld fitting with three dimensional Fourier analysis (difference)
Dutch jump method
Analyzing the distribution function

Fast complete PDF data optimization

TOPAS can complete PDF data refinement at an alarming rate.The TOPAS 3-6 orders of magnitude faster speed than other software (!)And the speed advantage increases with increase of the logarithm of atoms.Even with billions of atoms for interaction, in the current the most advanced PC, each iteration computation time is only a few seconds *).

As a result, the optimal time reduced from a few hours to a few days to a few minutes or even a few seconds, so that to with the traditional Rietveld refinement of speed to complete the regular PDF data refinement.

Tangible benefits

The most important advantage is that it probably TOPAS flexible macro language, the language can support user defined in the form of completely general equation.

This allows the user to the highly complex/professional refinement model is introduced into the TOPAS, without having to modify the source code:

Used for function minimization and the linear and nonlinear constraints, the application of computer algebra system
Support user-defined refinement parameters/refinement model