Powder Diffraction Pattern Panel

Calculate the powder diffraction pattern for a given X-ray source for a periodic structure.

To open this panel: click the Tasks button and browse to Materials → Tools → Powder Diffraction Pattern Calculations.

The following licenses are required to use this panel: MS Maestro

  • Using
  • Features
  • Additional Resources

Using the Powder Diffraction Pattern Panel

Once you have calculated the diffraction pattern, you can plot the intensity against 2Θ in the Powder Diffraction Pattern Plot Panel (click the Tasks button and browse to Materials → Tools → Powder Diffraction Pattern Results). To open this panel from the entry group for the results of a job, and load the results, use the Workflow Action Menu .

To write out the input file and a script for running the job from the command line, click the arrow next to the Settings button and choose Write. For information on command usage and options, see powder_diffraction_pattern_driver.py Command Help.

Powder Diffraction Pattern Panel Features

Input structure option menu

Choose the structure source for the powder diffraction pattern. The structure must have periodic boundaries defined. Dummy atoms are ignored.

  • Workspace (included entry)—Use the entry that is currently included in the Workspace. Only one entry must be included in the Workspace.
  • File—Use the specified file. When this option is selected, the File name text box and Browse button are displayed.
Open Project Table button

Open the Project Table panel, so you can include the entries for the structure source.

File name text box and Browse button

Enter the file name in this text box, or click Browse and navigate to the file. The name of the file you selected is displayed in the text box.

Radiation option menu

Choose the X-ray radiation source for which the diffraction pattern is to be generated, from a set of standard X-ray sources. The wavelength for the source is displayed in the Wavelength text box.

Wavelength text box

Specify the X-ray wavelength in this text box. You might want to set the wavelength if you are generating a diffraction pattern for a synchrotron source, for example. The wavelength is automatically set when you choose from the Radiation option menu.

Limit the range of 2Θ option and text boxes

Limit the range of the scattering angle (in degrees) to those given in the min and max text boxes. The maximum value of 2Θ is 180°.

Debye-Waller factors table

Specify the Debye-Waller factors for each element in the structure. These are the mean squared displacements U = áu2ñ for a given temperature. No defaults are given.

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

The Job Settings button opens the Powder Diffraction Pattern - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation. It also displays a progress bar for the job.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.

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