Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session T00: Poster Session III (1pm-4pm PST)
1:00 PM,
Thursday, March 9, 2023
Room: Exhibit Hall (Forum Ballroom)
Sponsoring
Unit:
APS
Abstract: T00.00292 : Machine learning and quantum-guided modeling of metal oxide thermodynamic properties*
Presenter:
Vahe Gharakhanyan
(Columbia University)
Authors:
Vahe Gharakhanyan
(Columbia University)
Jose A Garrido Torres
(Columbia University)
Nongnuch Artrith
(Utrecht University)
Alexander Urban
(Columbia University)
We apply physics-based machine-learning models to the prediction of metal oxide reduction temperatures in high-temperature smelting processes and to the prediction of metal oxide melting temperatures in thermal recycling that are commonly used for the extraction of metals from their ores and from electronics waste and have a significant impact on the global energy economy and greenhouse gas emissions. Here, we introduce a hybrid approach combining zero-Kelvin first-principles calculations with both unsupervised learning and regression models. The hybrid models predict accurate reduction and melting temperatures of unseen oxides, are computationally efficient, and surpass in accuracy computationally much more demanding first-principles simulations that explicitly include temperature effects. This approach provides a general framework for learning high-temperature thermodynamic properties of metal oxides.
*This work is supported by the National Science Foundationunder Grant No. DMR1940290 (Harnessing the Data Revolution,HDR).
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700