By Paolo Scardi, Robert E. Dinnebier
The focus of this distinct subject quantity is the advance and probabilities of the MACRO language inside of TOPAS, with a particular consultation devoted to WPPM. the gathering is gifted the following within the kind of a “macro instructional” for the good thing about the whole powder diffraction group. greater than a suite of ordinary clinical papers, the contributions to this certain factor supply tools, tutorials and sensible feedback and strategies for the right kind use of TOPAS and WPPM in a few purposes; starting from the most typical to the main sophisticated and particular cases.
Readers will locate it to be a useful resource of rules
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Additional info for Extending the Reach of Powder Diffraction Modelling
The instrument was fitted with a Co tube operated at 40 kV and 35 mA and uses an incident-beam, multilayer mirror to produce an intense parallel beam. The high-temperature stage was a Model HTK–10 (Anton-Paar GmbH, Graz, Austria) fitted with a platinum heater. Power to the heating element was controlled by an Anton–Paar Model HTK2–HC controller with temperature feedback provided by a Pt–10Rh/Pt thermocouple welded to the back of the platinum heating element. Data were collected at room temperature from a sample of Y2O3 in order to provide (i) the channel to 2θ calibration for the detector, (ii) the instrument component of peak width and shape and (iii) a means of checking the operation of various correction algorithms required in subsequent data analysis.
During decomposition there is a complex sequence of phase decomposition and recrystallization. In order to understand the fine detail of the decomposition sequence, accurate quantitative phase analysis was needed in order to account for all of the material present. This paper provides details of the techniques used to extract phase abundances from the in situ diffraction data and clarifies the important role of minor impurities such as As and Na in stabilising new phases not encountered in the thermal decomposition of pure plumbojarosite.
3. Each phase was bracketed by the TOPAS #ifdef and #endif commands to allow their inclusion or exclusion under external control by the batch program. 4. Some phase related parameters (for example, unit cell dimensions and crystallite size) were allowed to refine but only within limits determined during optimization. 5. The absolute phase abundances were calculated using Equation 5 within TOPAS to minimize the amount of post-Rietveld calculation required. 6. Selected refined values including the phase abundances, unit cell dimensions, crystallite size were output to a tab-delimited file using a TOPAS macro (Out_Quant – Appendix A) for subsequent reporting.