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AI method rapidly speeds predictions of materials' thermal properties
Researchers developed a machine-learning framework that can predict a key property of heat dispersion in materials that is up to 1,000 times faster than other AI methods, and could enable scientists to improve the efficiency of power generation systems and microelectronics.
“Phonons are the culprit for the thermal loss, yet obtaining their properties is notoriously challenging, either computationally or experimentally,” says Mingda Li, associate professor of nuclear science and engineering and senior author of a paper on this technique. “The authors’ innovative approach significantly augments the graph neural network description of solids by incorporating key physics-informed elements through virtual nodes, for instance, informing wave-vector dependent band-structures and dynamical matrices,” says Olivier Delaire, associate professor in the Thomas Lord Department of Mechanical Engineering and Materials Science at Duke University, who was not involved with this work. “I find that the level of acceleration in predicting complex phonon properties is amazing, several orders of magnitude faster than a state-of-the-art universal machine-learning interatomic potential.
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