Engineers Develop New Software Tool to Facilitate Materials Modeling Research

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UNIVERSITY PARK, PA – A new software tool can speed up materials science research by removing tedious background research into material properties. Researchers at Penn State and Sandia National Laboratories recently released propSym, an open source software on the MATLAB programming platform, to calculate the fundamental constants needed to describe the physical properties of solids, such as metals, ceramics, or composites.

Researchers grasp the physical characteristics and structure of a material, and the program produces its fundamental property constants – key values ​​researchers need to model various materials.

“Some physical models contain hundreds or thousands of redundant components, which can make the model overwhelming,” said Anubhav Roy, PhD student in engineering and mechanics at Penn State College of Engineering and first author of the article. “The program is able to dramatically reduce the number of components for any physical property related to solids with inherent crystal symmetry.”

The researchers developed propSym, details of which were published in the Journal of Applied Crystallography, after they could not find reliable information on langasite – a material used in energy sensing and harvesting devices – in a separate joint study with Sandia National Laboratories.

“Traditionally, the relationships between fundamental constants and material symmetries have only been found in appendices of textbooks or tables of journal articles,” said Christopher Kube, assistant professor of engineering and mechanics at Penn. State, who led the project. “After extensive research, we were unable to find baseline data for several nonlinear material properties for langasite. Where data was available, we found instances of typos and inconsistencies between references. Incorrect input data will ruin a model.

Kube and colleagues used propSym to determine properties of langasite, such as elasticity and the ability to accumulate electrical charges. But Kube stressed that the program is not limited to these two properties.

“The software is adaptable to almost any physical property of interest; the possibilities are truly endless, ”Kube said. “In the end, I hope that propSym helps lower the barrier of entry for analytical modeling of complex physical behavior. Many modern scientific problems are often deemed too difficult for analytical models without serious consideration of an analytical approach.

PropSym is open source and available for download for anyone who uses MATLAB. Sandia National Labs scientists Darren Branch and Daniel Spencer contributed to this research.


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