• 17567 Citations
1990 …2023
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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, Berkeley

… → 1993

Physics (summa cum laude), BS, The University of Texas at Austin

… → 1987

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Grants 2004 2023

Industrial applications
Artificial intelligence
Learning systems
Computer vision
Electron microscopy
Learning systems
Solid electrolytes
Energy storage
Ion exchange
Thermodynamic stability
Density functional theory
Chemical analysis
Thermal energy

Research Output 1990 2019

1 Citation (Scopus)

All-Scale Hierarchically Structured p-Type PbSe Alloys with High Thermoelectric Performance Enabled by Improved Band Degeneracy

Tan, G., Hao, S., Cai, S., Bailey, T. P., Luo, Z., Hadar, I., Uher, C., Dravid, V. P., Wolverton, C. M. & Kanatzidis, M., Mar 13 2019, In : Journal of the American Chemical Society. 141, 10, p. 4480-4486 7 p.

Research output: Contribution to journalArticle

Valence bands
Seebeck coefficient

Computational evaluation of new lithium-3 garnets for lithium-ion battery applications as anodes, cathodes, and solid-state electrolytes

Aykol, M., Kim, S., Hegde, V. I., Kirklin, S. & Wolverton, C. M., Feb 6 2019, In : Physical Review Materials. 3, 2, 025402.

Research output: Contribution to journalArticle

electric batteries

Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

He, J., Xia, Y., Naghavi, S. S., Ozoliņš, V. & Wolverton, C. M., Feb 12 2019, In : Nature communications. 10, 1, 1 p.

Research output: Contribution to journalArticle

Open Access
Thermal Conductivity
Thermal conductivity
thermal conductivity

Design Strategy for High-Performance Thermoelectric Materials: The Prediction of Electron-Doped KZrCuSe 3

Hao, S., Ward, L., Luo, Z., Ozolins, V., Dravid, V. P., Kanatzidis, M. & Wolverton, C. M., Jan 1 2019, In : Chemistry of Materials.

Research output: Contribution to journalArticle

Waste heat utilization
Band structure
Power generation
Thermal conductivity

Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries

Yao, Z., Hegde, V. I., Aspuru-Guzik, A. & Wolverton, C. M., Mar 6 2019, In : Advanced Energy Materials. 9, 9, 1802994.

Research output: Contribution to journalArticle

Density functional theory