Professor

BS: Physics, University of Texas at Austin (1987)

PhD: Physics, University of California at Berkeley (1993)

Contact info

 

 

Atomic-Scale Computational Materials Science

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.

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.

Associations and Awards
Ford Motor Company Technical Achievement Award, 2006.

Member, International Commission C20 of IUPAP on Computational Physics, 2006.

Guest Editor, MRS Bulletin, Sept. 2006.

USCAR Recognition Award, 2006.

Noah Greenberg Award, American Musicological Society, 2006.

Ford Motor Company Patent Award, 2005.

Ford Motor Company Publication Award, 2005.

TMS Advisory Board, 2003-2004

John E. Dorn Memorial Lecture, Northwestern University, 2003.

Ford Environmental, Physical Sciences, and Safety Research Recognition Award, 2003.

Member, DOE/FreedomCAR Hydrogen Storage Technical Team, 2003-2006.

Ford Motor Company Patent Award, 2002.

Conference/symposium organizer at APS, TMS, ACS, and several international meetings.

Select Publications
D. J. Siegel, C. Wolverton, and V. Ozolins, "Theoretical study of the
reaction energetics and crystal structure of Li4BN3H10", Phys. Rev. B 75, 014101 (2007)

J. Hafner, C. Wolverton, and G. Ceder, "Toward Computational Materials Design: The Impact of Density Functional Calculations on Materials Science", MRS Bulletin 31, 659 (2006).

B. Magyari-Kope, V. Ozolins, and C. Wolverton, "Theoretical prediction of low-energy crystal structures and hydrogen storage energetics in Li2NH", Phys. Rev. B 73, 220101 (2006)

J. Wang, C. Wolverton, S. Muller, Z.-K. Liu, and L.-Q. Chen, "First-Principles Growth Kinetics and Morphological Evolution of Cu Nanoscale Particles in Al", Acta Mater. 53, 2759 (2005).

C. Wolverton, V. Ozolins, and M. D. Asta, "Hydrogen in Aluminum: First-Principles Calculations of Structure and Thermodynamics", Phys. Rev. B 69, 144109 (2004).

V. Vaithyanathan, C. Wolverton, and L.-Q. Chen, "Multiscale modeling of precipitate microstructure evolution", Phys. Rev. Lett. 88, 125503 (2002).

C. Wolverton and V. Ozolins, "Entropically-favored ordering:  The metallurgy of Al2Cu revisited", Phys. Rev. Lett. 86, 5518 (2001).

C. Wolverton and A. Zunger, "First-Principles Theory of Vacancy Order-Disorder and Intercalation Battery Voltages in LixCoO2", Phys. Rev. Lett. 81, 606 (1998).