Scientists at Sandia have created a new way to create atomic structures that show the important features of different materials. In the past, scientists could only recreate certain characteristics, like how atoms are arranged in a random mixture, using small crystal structures. Now, they have introduced a new method called the generalized representative structure (GRS) method. This method uses a special technique called atomic cluster expansion (ACE) to create small atomic structures that can represent complex arrangements of atoms and chemicals.
The researchers found that they can efficiently create different types of materials, like crystals, liquids, and even messy structures, by using smart computer programs to improve their designs. These new methods help scientists understand how defects are formed when materials are exposed to radiation by using advanced models that predict how atoms interact with each other.
Sandia experts linked to work
- James M. Goff
- Coreen Mullen
- Mitchell A. Wood
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Publications
Goff, J. M., Mullen, C., Yang, S., Starovoytov, O. N., and Wood, M. A. (2024) “Generalized representative structures for atomistic systems,” J. Phys.: Condens. Matter 37,075901. https://iopscience.iop.org/article/10.1088/1361-648X/ad9791
March 3, 2025