Faculty Directory
Chris Wolverton

Jerome B. Cohen Professor of Materials Science and Engineering


2220 Campus Drive
Cook Hall 2036
Evanston, IL 60208

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Wolverton Research Group


Materials Science and Engineering

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Ph.D. Physics, University of California, Berkeley, CA

B.S. Physics summa cum laude, University of Texas, Austin, TX

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.

Significant Recognition

  • Ford Motor Company Technical Achievement Award, 2006
  • USCAR Recognition Award, 2006
  • Noah Greenberg Award, American Musicological Society, 2006
  • Ford Motor Company Patent Award, 2005
  • Ford Motor Company Publication Award, 2005
  • Ford Environmental, Physical Sciences, and Safety Research Recognition Award, 2003
  • Ford Motor Company Patent Award, 2002

Significant Professional Service

  • Member, International Commission C20 of IUPAP on Computational Physics, 2006
  • Guest Editor, MRS Bulletin, Sept. 2006
  • TMS Advisory Board, 2003-2004
  • John E. Dorn Memorial Lecture, Northwestern University, 2003
  • Member, DOE/FreedomCAR Hydrogen Storage Technical Team, 2003-2006
  • Conference/symposium organizer at APS, TMS, ACS, and several international meetings

Selected Publications

  • Logan Ward, Ruoqian Liu, Amar Krishna, Vinay I. Hegde, Ankit Agrawal, Alok Choudhary, Chris Wolverton, “Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations”, Physical Review B, (2017)
  • Muratahan Aykol, Soo Kim, Vinay I. Hegde, David Snydacker, Zhi Lu, Shiqiang Hao, Scott Kirklin, Dane Morgan, C. Wolverton, “High-throughput computational design of cathode coatings for Li-ion batteries”, Nature Communications, (2016)
  • S. Kirklin, James E. Saal, Vinay I. Hegde, C. Wolverton, “High-throughput computational search for strengthening precipitates in alloys”, Acta Materialia, (2016)
  • Joanne Hill, Gregory Mulholland, Kristin Persson, Ram Seshadri, Chris Wolverton, Bryce Meredig, “Materials science with large-scale data and informatics”, MRS Bulletin, (2016)
  • Gangjian Tan, Fengyuan Shi, Shiqiang Hao, Li Dong Zhao, Hang Chi, Xiaomi Zhang, Ctirad Uher, Chris Wolverton, Vinayak P. Dravid, Mercouri G. Kanatzidis, “Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe-SrTe”, Nature Communications, (2016)
  • Jiangang He, Maximilian Amsler, Yi Xia, S. Shahab Naghavi, Vinay I. Hegde, Shiqiang Hao, Stefan Goedecker, Vidvuds Ozoli??, Chris Wolverton, “Ultralow Thermal Conductivity in Full Heusler Semiconductors”, Physical Review Letters, (2016)
  • Li Dong Zhao, Gangjian Tan, Shiqiang Hao, Jiaqing He, Yanling Pei, Hang Chi, Heng Wang, Shengkai Gong, Huibin Xu, Vinayak P. Dravid, Ctirad Uher, G. Jeffrey Snyder, Chris Wolverton, Mercouri G. Kanatzidis, “Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe”, Science, (2016)
  • Wolverton, C.; Kirklin, Scott; Aykol, Muratahan, “Thermodynamic aspects of cathode coatings for lithium-ion batteries”, Advanced Energy Materials, (2014)
  • Wolverton, C.; Kim, Soo; Aykol, Muratahan; Cho, Jae-Hyun; Ha, Jung-Hoon, “Controlling the intercalation chemistry to design high-performance dual-salt hybrid rechargeable batteries”, Journal of the American Chemical Society, (2014)
  • Dravid, Vinayak P.; Kanatzidis, Mercouri G.; Zhao, Li-Dong; Uher, Ctirad; Wolverton, C., “Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals”, Nature, (2014)
  • Choudhary, A.; Agrawal, A.; Zhang, K.; Meredig, B.; Kirklin, S., “Combinatorial screening for new materials in unconstrained composition space with machine learning”, Physical Review B - Condensed Matter and Materials Physics, (2014)
  • et al.; Zhao, L.D.; Wu, H.J.; Hao, S.Q.; Wu, C.I., “All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance”, Energy and Environmental Science, (2013)
  • Wolverton, C.; Meredig, Bryce; Saal, James E.; Kirklin, Scott; Aykol, Muratahan, “Materials design and discovery with high-throughput density functional theory: The open quantum materials database (OQMD)”, JOM, (2013)
  • Wolverton, Chris; Meredig, Bryce; Kirklin, Scott, “High-throughput computational screening of new Li-Ion battery anode materials”, Advanced Energy Materials, (2013)
  • et al.; Zhao, Li-Dong; Lee, Yeseul; Lo, Shih-Han; Wu, Chun-I, “High thermoelectric performance via hierarchical compositionally alloyed nanostructures”, Journal of the American Chemical Society, (2013)
  • Wolverton, C.; Meredig, Bryce, “A hybrid computational-experimental approach for automated crystal structure solution”, Nature Materials, (2013)
  • Greeley, Jeffrey P.; Wolverton, C.; Chan, Maria K. Y., “First principles simulations of the electrochemical lithiation and delithiation of faceted crystalline silicon”, Journal of the American Chemical Society, (2012)
  • Dravid, Vinayak P.; He, Jiaqing; Kanatzidis, Mercouri G.; Wolverton, C.; Zhao, Li-Dong, “Raising the thermoelectric performance of p-type Pbs with endotaxial nanostructuring and valence-band offset engineering using CdS and ZnS”, Journal of the American Chemical Society, (2012)
  • 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)
  • WA Counts;C Wolverton;R Gibala, “First-principles energetics of hydrogen traps in alpha-Fe: Point defects”, Acta Materialia, (2010)
  • Wolverton, C.; Meredig, B.; Thompson, A.; Hansen, H. A.; van de Walle, A., “Method for locating low-energy solutions within DFT+ U”, Physical Review B, (2010)
  • J YANG;A SUDIK;C WOLVERTON;DJ 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)
  • B MEREDIG;C WOLVERTON, “First-principles thermodynamic framework for the evaluation of thermochemical H2O- or CO2-splitting materials”, Physical Review B, (2009)
  • M MANTINA, Y WANG, LQ CHEN, ZK LIU, C WOLVERTON, “First principles impurity diffusion coefficients”, ACTA MATERIALIA, (2009)
  • ... , H Gunaydin, K Michel, C Wolverton, EH ..., “First-principles computational discovery of materials for hydrogen storage”, Journal of Physics: Conference Series, (2009)
  • V OZOLINS, EH MAJZOUB, C WOLVERTON, “First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System”, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, (2009)
  • JT VAUGHEY, MM THACKERAY, D SHIN, C WOLVERTON, “Studies of LaSn3 as a Negative Electrode for Lithium-Ion Batteries”, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, (2009)
  • YS LEE, Y KIM, YW CHO, et al., “Crystal structure and phonon instability of high-temperature beta-Ca(BH4)(2)”, PHYSICAL REVIEW B, (2009)
  • AR AKBARZADEH, C WOLVERTON, V OZOLINS, “First-principles determination of crystal structures, phase stability, and reaction thermodynamics in the Li-Mg-Al-H hydrogen storage system”, PHYSICAL REVIEW B, (2009)
  • SV BARABASH, V OZOLINS, C WOLVERTON, “First-principles theory of the coherency strain, defect energetics, and solvus boundaries in the PbTe-AgSbTe2 system”, PHYSICAL REVIEW B, (2008)