Engineers develop new software tool to aid materials modeling research


A new software tool can speed up materials science research by eliminating time-consuming background research into material properties. Penn State and Sandia National Laboratories researchers recently launched 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 input the physical characteristics and structure of a material, and the program outputs its fundamental property constants – the 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 science and mechanics at Penn State College of Engineering and the paper’s first author. . “The program is able to significantly reduce the component count 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 Crystallographyafter they could not find reliable information about lansite – a material used in energy sensing and harvesting devices – in a separate joint study with Sandia National Labs.

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

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

“The software is adaptable to almost any physical property of interest; the possibilities are truly endless,” Kube said. “Ultimately, I hope 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. “

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Material provided by Penn State. Original written by Mariah Chuprinski. Note: Content may be edited for style and length.


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