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Structure-property Characterization of Materials

Jason Nikkel, a graduate student working for Professor Jacob Jones, of North Carolina State University, uses Origin to compile and present data in an accessible and professional manner. His research group works primarily in structure-property characterization of materials. This is accomplished through various in-situ X-ray diffraction studies. Laboratory X-ray sources are frequently not strong enough to fully resolve the structure, or changes in structure, and therefore the group routinely utilizes Synchrotron and Neutron diffraction facilities to meet that demand. These experiments output very large data sets which are further modeled to find important crystallographic data using the Rietveld refinement technique. Using Origin to compile and organize these data sets allows the group to easily create polished combined plots of the original data, the modeled data and the difference between the two sets.

Figure 1. An example of a common peak profiling using the Reitveld refinement method to extract crystallographic information.


Department of Material Science and Engineering
North Carolina State University


Compiling and presenting large data sets.
Creating graphs to compare original data and modeled data.


Using multi axis functionality and 3 Dimensional Colormap Surfaces to show multi-variable problems.

Key Features

Also, due to the non-linear relationship between the experimental x-value (2θ) and what it represents physically (d-spacing), the group uses the multiple axes functionality in Origin to add a supplemental non-linear x-axis. This allows them to present very complex crystals in a condensed simplistic manner, as seen in Figure 1. As mentioned before, the group mainly focuses on structure-property relationships by using in-situ diffraction techniques. These experiments are large multi-variable problems which usually cannot be easily portrayed in a nominal 2-Dimensional plot. Therefore, the group needs a 3-Dimensional plotting functionality for which they have come to rely upon Origin. The 3D OpenGL surface plot feature in Origin allows the group to depict complex structure-property relationships in an aesthetically pleasing and conveniently accessible manner (Figure 2).

Figure 2. 3D surface maps of a specified crystallographic peak showing the difference between a mechanically clamped and mechanically free thin film lead zirconate titanate (PZT). PZT is the most common piezoelectric material used in everyday devices.

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