Grants per year
Personal profile
Research Interests
My group's research is centered on computational materials science, and specifically first-principles quantum mechanical simulation tools. These computational tools have advanced to the point now where materials may be "synthesized virtually", with their properties predicted on a computer before ever being synthesized in a laboratory. These tools also open the field of "materials informatics" where we can use machine learning tools to explore materials datasets and discover new materials. In this work, we are working towards a goal of being able to suggest new materials in the same way that Netflix and Amazon can recommend movies or books.
While the types of materials problems amenable to these tools is extremely wide, we are currently interested in a variety of materials problems with a focus on materials for alternative energies and sustainability (hydrogen, batteries, light-weight metals, fuel cells, thermoelectrics). Current topics of interest include the discovery of novel hydrogen storage materials, phase transformations in metallic and ceramic alloys, microstructural evolution during aging, and the theoretical prediction of new materials.
Another key research interest involves methodologies for linking atomistic and microstructural length scales. Though first-principles methods are powerful, they are also computationally quite demanding. Current state-of-the-art resources limits the system sizes that one can study to around a few hundred atoms. We have worked on methods that couple first-principles with Monte Carlo methods (capable of simulating millions of atoms), phase-field microstructural models, and CALPHAD calculation of phase diagram tools. These types of hybrid methods are yielding truly predictive models of microstructural evolution and mechanical properties in novel materials.
Education/Academic qualification
Physics, PhD, University of California at Berkeley
… → 1993
Physics (summa cum laude), BS, University of Texas at Austin
… → 1987
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Collaborations and top research areas from the last five years
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Collaborative Research: Elements: Phonon Database Generation, Analysis, and Visualization for Data Driven Materials Discovery
10/1/23 → 9/30/26
Project: Research project
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Wolverton Subproject for New Horizons In Thermal And Charge Transport In Complex Narrow Gap Semiconductors
8/15/23 → 8/14/26
Project: Research project
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Discovery of High-Capacity Oxysulfide Cathode Materials with Reversible Anion Redox
3/1/23 → 2/28/26
Project: Research project
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Wolverton Subproject: Hydrogen in Energy and Information Sciences (HEISs)
Wolverton, C. M. & Wolverton, C. M.
8/1/22 → 7/31/26
Project: Research project
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PREM: UTA/NU Partnership for Functional Materials
Hersam, M., Haile, S. M., Lauhon, L. J., Marks, T. J., Stair, K. A., Weiss, E. A. & Wolverton, C. M.
University of Texas at Arlington, National Science Foundation
9/1/21 → 8/31/24
Project: Research project
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Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications
Shen, C., Li, T., Zhang, Y., Xie, R., Long, T., Fortunato, N. M., Liang, F., Dai, M., Shen, J., Wolverton, C. M. & Zhang, H., Oct 11 2023, In: Journal of the American Chemical Society. 145, 40, p. 21925-21936 12 p.Research output: Contribution to journal › Article › peer-review
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Accelerating the prediction of stable materials with machine learning
Griesemer, S. D., Xia, Y. & Wolverton, C., 2023, (Accepted/In press) In: Nature Computational Science.Research output: Contribution to journal › Review article › peer-review
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Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds
Baldassarri, B., He, J., Qian, X., Mastronardo, E., Griesemer, S., Haile, S. M. & Wolverton, C., Jun 2023, In: Physical Review Materials. 7, 6, 065403.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
A Li-rich layered oxide cathode with negligible voltage decay
Luo, D., Zhu, H., Xia, Y., Yin, Z., Qin, Y., Li, T., Zhang, Q., Gu, L., Peng, Y., Zhang, J., Wiaderek, K. M., Huang, Y., Yang, T., Tang, Y., Lan, S., Ren, Y., Lu, W., Wolverton, C. M. & Liu, Q., Oct 2023, In: Nature Energy. 8, 10, p. 1078-1087 10 p.Research output: Contribution to journal › Article › peer-review
2 Scopus citations -
Assessment of exchange-correlation functionals on oxygen vacancy formation energies of metal oxides
He, J., Baldassarri, B. & Wolverton, C., Sep 1 2023, In: Physical Review B. 108, 10, 104103.Research output: Contribution to journal › Article › peer-review
Datasets
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CSD 2174428: Experimental Crystal Structure Determination
Oxley, B. M. (Contributor), Cho, J. B. (Contributor), Iyer, A. K. (Contributor), Waters, M. J. (Contributor), He, J. (Contributor), Smith, N. C. (Contributor), Wolverton, C. M. (Contributor), Gopalan, V. (Contributor), Rondinelli, J. M. (Contributor), Jang, J. I. (Contributor), Kanatzidis, M. (Contributor) & Kanatzidis, M. G. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2022
DOI: 10.25505/fiz.icsd.cc2bznvv, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc2bznvv&sid=DataCite
Dataset
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CSD 2174425: Experimental Crystal Structure Determination
Oxley, B. M. (Contributor), Cho, J. B. (Contributor), Iyer, A. K. (Contributor), Waters, M. J. (Contributor), He, J. (Contributor), Smith, N. C. (Contributor), Wolverton, C. M. (Contributor), Gopalan, V. (Contributor), Rondinelli, J. M. (Contributor), Jang, J. I. (Contributor), Kanatzidis, M. (Contributor) & Kanatzidis, M. G. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2022
DOI: 10.25505/fiz.icsd.cc2bznrr, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc2bznrr&sid=DataCite
Dataset
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CSD 2118971: Experimental Crystal Structure Determination
Griesemer, S. D. (Contributor), Ward, L. (Contributor) & Wolverton, C. M. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2021
DOI: 10.25505/fiz.icsd.cc293yx9, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc293yx9&sid=DataCite
Dataset
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CSD 2003742: Experimental Crystal Structure Determination
McClain, R. (Contributor), Malliakas, C. D. (Contributor), Shen, J. (Contributor), He, J. (Contributor), Wolverton, C. M. (Contributor), González, G. B. (Contributor), Kanatzidis, M. (Contributor) & Kanatzidis, M. G. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2021
DOI: 10.25505/fiz.icsd.cc2581vc, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc2581vc&sid=DataCite
Dataset
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CSD 2119045: Experimental Crystal Structure Determination
Griesemer, S. D. (Contributor), Ward, L. (Contributor) & Wolverton, C. M. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2021
DOI: 10.25505/fiz.icsd.cc29419t, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc29419t&sid=DataCite
Dataset