Anubhav Roy (left) and Christopher Kube (right).
Anubhav Roy (left) and Christopher Kube (right).

A new software tool can accelerate materials science research by cutting out tedious background research on material properties. Researchers at Penn State and Sandia National Laboratories recently debuted propSym, an open-source software tool on the programming platform MATLAB, for calculating the fundamental constants needed to describe the physical properties of solids such as metals, ceramics and composites.

Scientists simply need to input a material’s physical characteristics and structure, and the software produces its fundamental property constants – key values needed to model various materials.

“Some physical models contain hundreds or thousands of redundant components, which can make the model overwhelming,” explained Anubhav Roy, a doctoral student in engineering science and mechanics at the Penn State College of Engineering and first author of a paper on the software in the Journal of Applied Crystallography. “The program?is able to greatly reduce the number of components for any physical property?that is connected to?solids with inherent crystalline?symmetry.”

The researchers developed propSym after they could not find reliable information about langasite – a material used in sensing and energy-harvesting devices – in a separate joint study with Sandia National Labs.

“Traditionally, the relationships between fundamental constants and material symmetries?are found only in appendices of textbooks or tables in journal articles,” said Christopher Kube, assistant professor of engineering science and mechanics at Penn State, who led the project. “After a thorough search, we were not able to find reference data for several nonlinear material properties for langasite. When data were available, we found?instances of?typos and inconsistencies across references. Incorrect input data will ruin a model.”

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

“The software is adaptable to nearly any physical property of interest; the possibilities really are endless,” he said. “Ultimately, I hope propSym helps to lower the entry barrier for analytical modeling of complex physical behavior. A lot of modern problems in the sciences often are deemed too challenging for analytical models without serious consideration?of an analytical approach.”??

This story is adapted from material from Penn State, with editorial changes made by Materials Today. The views expressed in this article do not necessarily represent those of Elsevier. Link to original source.