• 16461 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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Density functional theory Chemical Compounds
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Grants 2004 2023

Thermodynamic stability
Density functional theory
Chemical analysis
Thermal energy
interdisciplinary research
research focus
Energy storage
Chemical stability
2-chloroethyl ethyl sulfide

Research Output 1990 2019

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

Yao, Z., Hegde, V. I., Aspuru-Guzik, A. & Wolverton, C. M., Jan 1 2019, (Accepted/In press) In : Advanced Energy Materials. 1802994.

Research output: Contribution to journalArticle

Density functional theory

High Thermoelectric Performance in the Wide Band-Gap AgGa1- xTe2 Compounds: Directional Negative Thermal Expansion and Intrinsically Low Thermal Conductivity

Su, X., Zhao, N., Hao, S., Stoumpos, C. C., Liu, M., Chen, H., Xie, H., Zhang, Q., Wolverton, C. M., Tang, X. & Kanatzidis, M., Feb 8 2019, In : Advanced Functional Materials. 29, 6, 1806534.

Research output: Contribution to journalArticle

thermal expansion
Thermal conductivity
1 Citations

Interfacial stability of θ′/Al in Al-Cu alloys

Kim, K., Zhou, B. C. & Wolverton, C. M., Jan 15 2019, In : Scripta Materialia. 159, p. 99-103 5 p.

Research output: Contribution to journalArticle

Interfacial energy
interfacial energy
Density functional theory

Phase engineering and optical properties of 2D MoSe2: Promise and pitfalls

Hanson, E. D., Lilley, L. M., Cain, J. D., Hao, S., Palacios, E., Aydin, K., Wolverton, C. M., Meade, T. J. & Dravid, V. P., Mar 1 2019, In : Materials Chemistry and Physics. 225, p. 219-226 8 p.

Research output: Contribution to journalArticle

Optical properties
optical properties

Revealing molecular-level surface redox sites of controllably oxidized black phosphorus nanosheets

Nakhanivej, P., Yu, X., Park, S. K., Kim, S., Hong, J. Y., Kim, H. J., Lee, W., Hwang, J. Y., Yang, J. E., Wolverton, C. M., Kong, J., Chhowalla, M. & Park, H. S., Feb 1 2019, In : Nature materials. 18, 2, p. 156-162 7 p.

Research output: Contribution to journalArticle