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.
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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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- 1 Similar Profiles
Collaborations and top research areas from the last five years
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CHiMaD 3
Voorhees, P. W. (PD/PI), Agrawal, A. (Other) & Wolverton, C. M. (Other)
National Institute of Standards and Technology
1/1/25 → 12/31/25
Project: Research project
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Advanced Materials for Energy-Water Systems (AMEWS) Energy Frontier Research Center (EFRC) – Northwestern/Wolverton
Wolverton, C. M. (PD/PI)
UChicago Argonne, LLC, Argonne National Laboratory, Department of Energy
11/1/24 → 7/31/26
Project: Research project
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Collaborative Research: Elements: Phonon Database Generation, Analysis, and Visualization for Data Driven Materials Discovery
Wolverton, C. M. (PD/PI)
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
Wolverton, C. M. (Co-PD/PI)
8/15/23 → 8/14/26
Project: Research project
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Discovery of High-Capacity Oxysulfide Cathode Materials with Reversible Anion Redox
Wolverton, C. M. (PD/PI) & Wolverton, C. M. (PD/PI)
3/1/23 → 2/28/26
Project: Research project
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Accelerating high-throughput phonon calculations via machine learning universal potentials
Lee, H., Hegde, V. I., Wolverton, C. & Xia, Y., Apr 2025, In: Materials Today Physics. 53, 101688.Research output: Contribution to journal › Article › peer-review
Open Access -
Anomalous reversal of stability in Mo-containing oxides: A difficult case exhibiting sensitivity to DFT+U and distortion
Liu, T. C., Gaines, D., Kim, H., Salgado-Casanova, A., Torrisi, S. B. & Wolverton, C., May 2025, In: Physical Review Materials. 9, 5, 055402.Research output: Contribution to journal › Article › peer-review
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Charge Density Wave and Superconductivity in BaSbTe2S Heterolayer Crystal with 2D Te Square Nets
Luo, Z. Z., Zhao, H., Cai, W., Shahabfar, S., Li, J., Cai, S., Berg, J., Bhowmick, T., Bao, J. K., Hao, S., He, Y., Guo, W., Chung, D. Y., Yu, Y., Sarker, S., Grayson, M., Wolverton, C., Dravid, V. P., Cheng, W. & Zou, Z. & 4 others, , Feb 26 2025, In: Journal of the American Chemical Society. 147, 8, p. 6753-6762 10 p.Research output: Contribution to journal › Article › peer-review
1 Scopus citations -
Dimensional Evolution Guides and Property Control in the AnCu4-nTiS4 Semiconductor Series
Viti, M. A., Li, Z., Liu, Z., Wolverton, C. & Kanatzidis, M. G., 2025, (Accepted/In press) In: Journal of the American Chemical Society.Research output: Contribution to journal › Article › peer-review
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Factors governing passivation behavior of Fe-Cr-Al-Ti alloys in sulfate containing acidified solutions: Uncovering the many roles of Ti
Sur, D., Inman, S. B., Anderson, K. L., Smith, N. C., Barbieri, M. S., Qi, J., Wolverton, C. M. & Scully, J. R., Mar 2025, In: Materialia. 39, 102370.Research output: Contribution to journal › Article › peer-review
1 Scopus citations
Datasets
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CSD 1964406: Experimental Crystal Structure Determination
Chen, H. (Contributor), Mcclain, R. (Contributor), He, J. (Contributor), Zhang, C. (Contributor), Olding, J. N. (Contributor), Dos Reis, R. (Contributor), Bao, J.-K. (Contributor), Hadar, I. (Contributor), Spanopoulos, I. (Contributor), Malliakas, C. D. (Contributor), He, Y. (Contributor), Chung, D. Y. (Contributor), Kwok, W.-K. (Contributor), Weiss, E. A. (Contributor), Dravid, V. P. (Contributor), Wolverton, C. (Contributor), Chung, D. Y. (Contributor) & Kanatzidis, M. G. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2019
DOI: 10.25505/fiz.icsd.cc23y3y4, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc23y3y4&sid=DataCite
Dataset
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CSD 2119172: Experimental Crystal Structure Determination
Griesemer, S. D. (Contributor), Ward, L. (Contributor) & Wolverton, C. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2021
DOI: 10.25505/fiz.icsd.cc2945d1, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc2945d1&sid=DataCite
Dataset
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CSD 1873755: Experimental Crystal Structure Determination
Barcellos, D. R. (Contributor), Coury, F. G. (Contributor), Emery, A. (Contributor), Sanders, M. (Contributor), Tong, J. (Contributor), McDaniel, A. (Contributor), Wolverton, C. (Contributor), Kaufman, M. (Contributor) & O'Hayre, R. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2019
DOI: 10.25505/fiz.icsd.cc20wsqf, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc20wsqf&sid=DataCite
Dataset
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CSD 2119233: Experimental Crystal Structure Determination
Griesemer, S. D. (Contributor), Ward, L. (Contributor) & Wolverton, C. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2021
DOI: 10.25505/fiz.icsd.cc2947c2, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc2947c2&sid=DataCite
Dataset
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CSD 2118935: Experimental Crystal Structure Determination
Griesemer, S. D. (Contributor), Ward, L. (Contributor) & Wolverton, C. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2021
DOI: 10.25505/fiz.icsd.cc293xr3, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc293xr3&sid=DataCite
Dataset