• 20413 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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  • 4 Similar Profiles
Density functional theory Chemical Compounds
Thermal conductivity Chemical Compounds
Phase stability Chemical Compounds
Hydrogen storage Chemical Compounds
Precipitates Engineering & Materials Science
Crystal structure Engineering & Materials Science
Thermodynamics Chemical Compounds
Lithium Chemical Compounds

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Grants 2004 2023

Thermal energy
Energy conversion
Density functional theory
Data mining
Learning systems
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

Research Output 1990 2019

16 Citations (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

A Natural 2D Heterostructure [Pb3.1Sb0.9S4][AuxTe2-x] with Large Transverse Nonsaturating Negative Magnetoresistance and High Electron Mobility

Chen, H., He, J., Malliakas, C. D., Stoumpos, C. C., Rettie, A. J. E., Bao, J. K., Chung, D. Y., Kwok, W. K., Wolverton, C. M. & Kanatzidis, M., Apr 11 2019, In : Journal of the American Chemical Society. 141, 18, p. 7544-7553 10 p.

Research output: Contribution to journalArticle

Electron mobility
Transport properties

A New Three-Dimensional Subsulfide Ir2In8S with Dirac Semimetal Behavior

Khoury, J. F., Rettie, A. J. E., Khan, M. A., Ghimire, N. J., Robredo, I., Pfluger, J. E., Pal, K., Wolverton, C., Bergara, A., Jiang, J. S., Schoop, L. M., Vergniory, M. G., Mitchell, J. F., Chung, D. Y. & Kanatzidis, M. G., Dec 4 2019, In : Journal of the American Chemical Society. 141, 48, p. 19130-19137 8 p.

Research output: Contribution to journalArticle


Antiferromagnetic Semiconductor BaFMn0.5Te with Unique Mn Ordering and Red Photoluminescence

Chen, H., Mcclain, R., He, J., Zhang, C., Olding, J. N., Dos Reis, R., Bao, J. K., Hadar, I., Spanopoulos, I., Malliakas, C. D., He, Y., Chung, D. Y., Kwok, W. K., Weiss, E. A., Dravid, V. P., Wolverton, C. & Kanatzidis, M. G., Oct 30 2019, In : Journal of the American Chemical Society. 141, 43, p. 17421-17430 10 p.

Research output: Contribution to journalArticle

Semiconductor materials
Electron energy levels
1 Citation (Scopus)

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