Professor

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

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

Contact info

Research group web site

 

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
S.V. Barabash, V. Ozolins, and C. Wolverton, First-Principles Theory of
Competing Order Types, Phase Separation, and Phonon Spectra in
Thermoelectric AgPbmSbTem+2 Alloys, Phys. Rev. Lett. 101, 155704 (2008). 

M. Mantina, Y. Wang, R. Arroyave, L. Q. Chen, Z. K. Liu, and C. Wolverton,
First-Principles Calculation of Self-Diffusion Coefficients, Phys. Rev.
Lett. 100, 215901 (2008).

V. Ozolins, E. H. Majzoub, and C. Wolverton, "First-Principles Prediction of
a Ground State Crystal Structure of Magnesium Borohydride", Phys. Rev. Lett.
100, 135501 (2008).

C. Wolverton, D. J. Siegel, A. R. Akbarzadeh, and V. Ozolins, Discovery of
novel hydrogen storage materials: an atomic scale computational approach,
Journal of Physics: Condensed Matter 20, Art. No. 064228 (2008).

J. Yang et al., A Self-Catalyzing Hydrogen Storage Material, Angewandte
Chemie International Edition 47, 882-887 (2008).

A. R. Akbarzadeh, V. Ozolins, and C. Wolverton, First-Principles
Determination of Multicomponent Hydride Phase Diagrams: Application to the
Li-Mg-N-H System, Advanced Materials 19, 3233 (2007).

C. Wolverton, Solute-vacancy binding in aluminum, Acta Materialia 55, 5867
(2007).

J. Allison, M. Li, C. Wolverton and X. Su, "Virtual Aluminum Castings An
Industrial Application of Integrated Computational Materials Engineering"
JOM 58, 28 (2006).

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).