Professor of Materials Science & Engineering
Research in Prof. Wolverton's group 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. The group's interests are focused 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, Li battery materials, thermoelectric materials, phase transformations in light-weight Mg alloys, defect evolution in UO2-based oxide nuclear fuels, discovery of new oxide materials for solar thermochemical production of fuels, hydrogen embrittlement in steels, and surface ordering in metal alloy catalysts.
L. Zhao, S. Hao, S. Lo, C. Wu, X. Zhou, Y. Lee, H. Li, K. Biswas, T. Hogan, C. Uher, C. Wolverton, V. Dravid, M.Kanatzidis, "High Thermoelectric Performance via Hierarchical Compositionally Alloyed Nanostructures," J. Amer. Chem. Soc. 135 (19), 7364–7370 (2013).
J. He, L. Zhao, J. Zheng, J. Doak, H. Wu, H. Wang, Y. Lee, C. Wolverton, M. Kanatzidis, V. Dravid, "Role of Sodium Doping in Lead Chalcogenide Thermoelectrics," J. Amer. Chem. Soc. 135(12), 4624-4627 (2013).
M. M. Thackeray, C. Wolverton and E. D. Isaacs, “Electrical energy storage for transportation-approaching the limits of, and going beyond, lithium-ion batteries”, Energy & Environmental Science, (2012).
Y. Zhang, E. Majzoub, V. Ozolins and C. Wolverton, “Theoretical Prediction of Metastable Intermediates in the Decomposition of Mg(BH4)(2)”, Journal of Physical Chemistry C, (2012).
D. Shin, C. Wolverton, J. R. Croy, M. Balasubramanian, S.-H. Kang, C. M. L. Rivera and M. M. Thackeray, “First-Principles Calculations, Electrochemical and X-ray Absorption Studies of Li-Ni-PO4 Surface-Treated xLi(2)MnO(3) center dot (1-x)LiMO2 (M = Mn, Ni, Co) Electrodes for Li-Ion Batteries”, Journal of the Electrochemical Society, (2012).
Y. Zhang, E. Skoug, J. Cain, V. Ozolins, D. Morelli and C. Wolverton, “First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors”, Physical Review B, (2012).
J. Yang, A. Sudik, C. Wolverton, D.J. Siegel, “High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery”, Chemical Society Reviews, (2010).
D Shin, C Wolverton, “First-principles density functional calculations for Mg alloys: A tool to aid in alloy development”, Scripta Materialia, (2010).
M. Mantina, Y. Wang, L.Q. Chen, Z.K. Liu, C. Wolverton, “First principles impurity diffusion coefficients”, Acta Materialia, (2009).
V. Ozolins, E.H. Majzoub, C. Wolverton, “First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System”, J. Amer. Chem. Soc., (2009).