AI-Accelerated Design of Synthesis Routes for Metastable Materials

Project Personnel

Richard Hennig

Principal Investigator

Peter Hirschfeld

James Hamlin

Gregory Stuart

Funding Divisions

Division of Materials Research (DMR), Information and Intelligent Systems (IIS)

One of the current grand challenges in materials science and physics is the control and processing of matter away from equilibrium. This project aims to identify design rules and novel pathways to synthesize desired materials that are metastable and survive for long times at ambient conditions. This research can dramatically expand the materials design space to enable future applications – one of the goals of the Materials Genome Initiative (MGI). A motivating example is the challenge of room-temperature superconductors. That is, recently discovered high-pressure hydrides have reached the longstanding goal of room temperature superconductivity. However, they are difficult to implement in practical technologies because they decompose when they return to ambient pressure. Similar problems are encountered with other materials, such as magnets and superhard systems. In this work, metastable materials will be developed to address this critical need as they offer a promising way forward on this important front.

Publications

Electronic structure of the honeycomb iridate Cu2IrO3 at high pressure
G. Fabbris, E. H. T. Poldi, S. Sinha, J. Lim, T. Elmslie, J. H. Kim, A. Said, M. Upton, M. Abramchuk, F. Bahrami, C. Kenney-Benson, C. Park, G. Shen, Y. K. Vohra, R. J. Hemley, J. J. Hamlin, F. Tafti, and D. Haskel
2/20/2025
Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function
J. B. Gibson, A. C. Hire, P. M. Dee, O. Barrera, B. Geisler, P. J. Hirschfeld, and R. G. Hennig
1/9/2025
Superconductivity in WBe2
J. S. Kim, P. M. Dee, J. J. Hamlin, P. J. Hirschfeld, and G. R. Stewart
1/1/2025
Effect of low-temperature compression on superconductivity and crystal structure in strontium metal
J. Lim, S. Sinha, D. E. Jackson, R. S. Kumar, C. Park, R. J. Hemley, D. VanGennep, Y. K. Vohra, R. G. Hennig, P. J. Hirschfeld, G. R. Stewart, and J. J. Hamlin
11/25/2024
Optical properties and electronic correlations in La3Ni2O7 bilayer nickelates under high pressure
B. Geisler, L. Fanfarillo, J. J. Hamlin, G. R. Stewart, R. G. Hennig, and P. J. Hirschfeld
11/14/2024
Pressure-induced metallization and loss of surface magnetism in FeSi
Y. Deng, F. Taraporevala, H. Wang, E. Lee-Wong, C. M. Moir, J. Lim, S. Sinha, W. Xie, J. Hamlin, Y. Vohra, and M. B. Maple
9/11/2024
Structural transitions, octahedral rotations, and electronic properties of A3Ni2O7 rare-earth nickelates under high pressure
B. Geisler, J. J. Hamlin, G. R. Stewart, R. G. Hennig, and P. J. Hirschfeld
4/26/2024
Diboride compounds doped with transition metals: A route to superconductivity through structure stabilization as well as defects
P. M. Dee, J. S. Kim, A. C. Hire, J. Lim, L. Fanfarillo, S. Sinha, J. J. Hamlin, R. G. Hennig, P. J. Hirschfeld, and G. R. Stewart
3/22/2024
Nature of the magnetic coupling in infinite-layer nickelates versus cuprates
A. Sahinovic, B. Geisler, and R. Pentcheva
11/6/2023
Ultra-fast interpretable machine-learning potentials
S. R. Xie, M. Rupp, and R. G. Hennig
9/2/2023
Niobium substitution suppresses the superconducting critical temperature of pressurized MoB2
J. Lim, S. Sinha, A. C. Hire, J. S. Kim, P. M. Dee, R. S. Kumar, D. Popov, R. J. Hemley, R. G. Hennig, P. J. Hirschfeld, G. R. Stewart, and J. J. Hamlin
9/1/2023
Creating superconductivity in WB2 through pressure-induced metastable planar defects
J. Lim, A. C. Hire, Y. Quan, J. S. Kim, S. R. Xie, S. Sinha, R. S. Kumar, D. Popov, C. Park, R. J. Hemley, Y. K. Vohra, J. J. Hamlin, R. G. Hennig, P. J. Hirschfeld, and G. R. Stewart
12/22/2022
High critical field superconductivity at ambient pressure in MoB2 stabilized in the P6/mmm structure via Nb substitution
A. C. Hire, S. Sinha, J. Lim, J. S. Kim, P. M. Dee, L. Fanfarillo, J. J. Hamlin, R. G. Hennig, P. J. Hirschfeld, and G. R. Stewart
11/28/2022

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Research Highlights

Accelerating Superconductivity Discovery through Deep Learning
Peter Hirschfeld and Richard Hennig (University of Florida)
6/25/2025
Structural Transitions, Octahedral Rotations, and Electronic Properties of Rare-earth Nickelates under High Pressure
J. Hamlin, G. Steward, P. Hirschfeld, R. Hennig (University of Florida)
6/25/2025

Designing Materials to Revolutionize and Engineer our Future (DMREF)