Phases

The folder Phases is shown in Figure

 It includes the following fields:

Phases.

The folder Phases  allows to supply:

 

- the structural model of phases in the mixture selected from the "Quanto Data Bank" (*.pha files);

 

- a "Parameter file" (*.par) for each phase. This kind of file contains information about the profile shape function, mixing and FWHM parameters, Preferred Orientation vectors. The same information can be supplied by graphics (see "Parameters" item);

 

- an "Intensity file" (*.hkl) for each phase. This kind of file contains a list of reflections with the corresponding |Fo| or |Fo|2 values; they can be used instead of those calculated from the model.

 

- The "Standard" phase to estimate the amorphous content in the mixture.

 

Parameters and Intensity files are ascii files produced by the user (Parameters file) or by other programs (Intensity file). The corresponding filenames require the same name of the .pha file for a given phase. As an example, if the phase filename is corundum.pha, the corresponding Parameter file must be corundum.par and the Intensity file must be corundum.hkl.

Parameters and Intensity files can be assigned to a given phase after that the .pha file has been selected.

 

To supply the structural models: after selecting Phases in the Select section, click on "Add" button: the dialog-box shown in Fig. 8 is open. By means of it the user can move to the Quanto Data Bank directory (or any other) and select the required .pha files. When this operation has been completed click on "OK" button: the list of phases will be displayed on the right part of the window in Fig. 7.

 

To supply a Parameters file: after selecting Parameters file in the Select section, click on the .pha file of the desired phase in the phases list at the right of the window, then click on "Add" button: the dialog-box shown in Fig. 9 is open. By means of it the user can move to the directory where the file is stored and select it; click on "OK" button to confirm the selection. The selected filename will be displayed at the right of the corresponding .pha (see Fig. 12).

 

To supply an Intensity file: after selecting Intensity file in the Select section, click on the .pha file of the desired phase in the phases list at the right of the window, then click on "Add" button: the dialog-box shown in Fig. 10 is open. By means of it the user can move to the directory where the file is stored and select it; clicking on "OK" button the dialog-box shown in Fig. 11 is open. It allows to specify the content of the .hkl file:

 

- the number of reflections per record

- if |Fo| or |Fo|2 values are supplied

- if sigma(|Fo|) are supplied

 

The Format of data in the .hkl file must be supplied as the first line of the same file.

The Intensity filename will be displayed at the right of the corresponding .pha (see Fig. 12).

 

To indicate the Standard phase: click on the Standard button and the dialog-box shown in Fig. 13 is open. It allows to select the phase added as a standard among the phases component the mixture and the known weight percentage (xs × 100). The weight amorphous fraction xa is derived as follow:

 

xa = 1.0 – xs ¤ x’s

 

x’s is the weight fraction of the standard phase estimated by Rietveld.

 

To Delete a selected file. The Delete button allows to eliminate one or more files (.pha, .par, .hkl) from the phases list on the right of the window. As for the Add button, the user has to select the type of file in the Select section, then click on the raw of the desired phase in the phases list and, finally, to click on the Delete button.