• 15268 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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  • 6 Similar Profiles
Density functional theory Chemical Compounds
Hydrogen storage Chemical Compounds
Phase stability Chemical Compounds
Precipitates Chemical Compounds
Thermodynamics Chemical Compounds
Vacancies Chemical Compounds
Thermal conductivity Chemical Compounds
Crystal structure Engineering & Materials Science

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Grants 2004 2023

Thermodynamic stability
Experiments
Density functional theory
Throughput
Chemical analysis
Oxides
Metals
Thermal energy
Temperature
Gases
engineering
interdisciplinary research
commercialization
research focus
science
Energy storage
Electrodes
Chemical stability
Electrolytes
2-chloroethyl ethyl sulfide

Research Output 1990 2019

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
Coarsening
Density functional theory
Precipitates
2 Citations

Absence of Nanostructuring in NaPbmSbTem+2: Solid Solutions with High Thermoelectric Performance in the Intermediate Temperature Regime

Slade, T. J., Grovogui, J. A., Hao, S., Bailey, T. P., Ma, R., Hua, X., Guéguen, A., Uher, C., Wolverton, C. M., Dravid, V. P. & Kanatzidis, M., Jun 6 2018, In : Journal of the American Chemical Society. 140, 22, p. 7021-7031 11 p.

Research output: Contribution to journalArticle

Spark plasma sintering
Solid solutions
Ingots
Temperature
Hot Temperature
15 Citations

Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments

Ren, F., Ward, L., Williams, T., Laws, K. J., Wolverton, C. M., Hattrick-Simpers, J. & Mehta, A., Apr 13 2018, In : Science Advances. 4, 4, eaaq1566.

Research output: Contribution to journalArticle

Glass
Machine Learning
1 Citations

A machine learning approach for engineering bulk metallic glass alloys

Ward, L., O'Keeffe, S. C., Stevick, J., Jelbert, G. R., Aykol, M. & Wolverton, C. M., Oct 15 2018, In : Acta Materialia. 159, p. 102-111 10 p.

Research output: Contribution to journalArticle

Metallic glass
Learning systems
Chemical analysis
Casting
Physical properties

Atomic-Scale Observation of Electrochemically Reversible Phase Transformations in SnSe2 Single Crystals

Kim, S., Yao, Z., Lim, J. M., Hersam, M., Wolverton, C. M., Dravid, V. P. & He, K., Jan 1 2018, (Accepted/In press) In : Advanced Materials. 1804925.

Research output: Contribution to journalArticle

Alloying
Chalcogenides
Phase transitions
Single crystals
Intercalation