Faculty Directory
Chris Wolverton

Professor of Materials Science and Engineering


2220 Campus Drive
Cook Hall 2036
Evanston, IL 60208

Email Chris Wolverton


Wolverton Research Group


Materials Science and Engineering


PhD Program in Applied Physics

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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

  • Xia, Yi; Gaines, Dale; He, Jiangang; Pal, Koushik; Li, Zhi; Kanatzidis, Mercouri G.; Ozolinš, Vidvuds; Wolverton, Chris, A unified understanding of minimum lattice thermal conductivity, Proceedings of the National Academy of Sciences of the United States of America (2023).
  • Choudhary, Kamal; DeCost, Brian; Chen, Chi; Jain, Anubhav; Tavazza, Francesca; Cohn, Ryan; Park, Cheol Woo; Choudhary, Alok; Agrawal, Ankit; Billinge, Simon J.L.; Holm, Elizabeth; Ong, Shyue Ping; Wolverton, Chris, Recent advances and applications of deep learning methods in materials science, npj Computational Materials (2022).
  • Shen, Jiahong; Griesemer, Sean D.; Gopakumar, Abhijith; Baldassarri, Bianca; Saal, James E.; Aykol, Muratahan; Hegde, Vinay I.; Wolverton, Chris, Reflections on one million compounds in the open quantum materials database (OQMD), JPhys Materials (2022).
  • Marzari, Nicola; Ferretti, Andrea; Wolverton, Chris, Electronic-structure methods for materials design, Nature materials 20(6):736-749 (2021).
  • Xia, Yi; Hegde, Vinay I.; Pal, Koushik; Hua, Xia; Gaines, Dale; Patel, Shane; He, Jiangang; Aykol, Muratahan; Wolverton, Chris, High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds including Higher-Order Anharmonicity, Physical Review X 10(4) (2020).
  • He, Jiangang; Yao, Zhenpeng; Hegde, Vinay I.; Naghavi, S. Shahab; Shen, Jiahong; Bushick, Kyle M.; Wolverton, Chris, Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications, Chemistry of Materials 32(19):8229-8242 (2020).
  • Shen, Bo; Huang, Liliang; Shen, Jiahong; He, Kun; Zheng, Cindy Y.; Dravid, Vinayak P.; Wolverton, Chris; Mirkin, Chad A., Crystal structure engineering in multimetallic high-index facet nanocatalysts, Proceedings of the National Academy of Sciences of the United States of America 118(26) (2021).
  • Xia, Yi; Ozoliņš, Vidvuds; Wolverton, Chris, Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Cu12Sb4 S13 Tetrahedrites, Physical review letters 125(8) (2020).
  • Hegde, Vinay I.; Aykol, Muratahan; Kirklin, Scott; Wolverton, Chris, The phase stability network of all inorganic materials, Science Advances 6(9) (2020).
  • Xia, Yi; Pal, Koushik; He, Jiangang; Ozoliņš, Vidvuds; Wolverton, Chris, Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl3VSe4, Physical review letters 124(6) (2020).
  • Aykol, Muratahan; Hegde, Vinay I.; Hung, Linda; Suram, Santosh; Herring, Patrick; Wolverton, Chris; Hummelshøj, Jens S., Network analysis of synthesizable materials discovery, Nature communications 10(1) (2019).
  • Amsler, Maximilian; Hegde, Vinay I.; Jacobsen, Steven D.; Wolverton, Chris, Exploring the High-Pressure Materials Genome, Physical Review X 8(4) (2018).
  • Chen, Peng Cheng; Liu, Mohan; Du, Jingshan S.; Meckes, Brian; Wang, Shunzhi; Lin, Haixin; Dravid, Vinayak P; Wolverton, Christopher M; Mirkin, Chad A, Interface and heterostructure design in polyelemental nanoparticles, Science 363(6430):959-964 (2019).
  • Ren, Fang; Ward, Logan; Williams, Travis; Laws, Kevin J.; Wolverton, Christopher; Hattrick-Simpers, Jason; Mehta, Apurva, Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments, Science Advances 4(4) (2018).
  • Isaacs, Eric B.; Wolverton, Chris, Inverse Band Structure Design via Materials Database Screening, Chemistry of Materials 30(5):1540-1546 (2018).
  • Zhan, Chun; Yao, Zhenpeng; Lu, Jun; Ma, Lu; Maroni, Victor A.; Li, Liang; Lee, Eungje; Alp, Esen E.; Wu, Tianpin; Wen, Jianguo; Ren, Yang; Johnson, Christopher; Thackeray, Michael M.; Chan, Maria K.Y.; Wolverton, Chris; Amine, Khalil, Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox, Nature Energy 2(12):963-971 (2017).
  • Kim, Soo; Aykol, Muratahan; Hegde, Vinay I.; Lu, Zhi; Kirklin, Scott; Croy, Jason R.; Thackeray, Michael M.; Wolverton, Christopher M, Material design of high-capacity Li-rich layered-oxide electrodes, Energy and Environmental Science 10(10):2201-2211 (2017).
  • Naghavi, S. Shahab; Emery, Antoine A.; Hansen, Heine A.; Zhou, Fei; Ozolins, Vidvuds; Wolverton, Chris, Giant onsite electronic entropy enhances the performance of ceria for water splitting, Nature communications 8(1) (2017).
  • Ward, Logan; Liu, Ruoqian; Krishna, Amar; Hegde, Vinay I.; Agrawal, Ankit; Choudhary, Alok; Wolverton, Chris, Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations, Physical Review B 96(2) (2017).
  • Aykol, Muratahan; Kim, Soo; Hegde, Vinay I.; Snydacker, David; Lu, Zhi; Hao, Shiqiang; Kirklin, Scott; Morgan, Dane; Wolverton, C., High-throughput computational design of cathode coatings for Li-ion batteries, Nature communications 7 (2016).
  • Tan, Gangjian; Shi, Fengyuan; Hao, Shiqiang; Zhao, Li Dong; Chi, Hang; Zhang, Xiaomi; Uher, Ctirad; Wolverton, Christopher M; Dravid, Vinayak P; Kanatzidis, Mercouri, Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe-SrTe, Nature communications 7 (2016).
  • He, Jiangang; Amsler, Maximilian; Xia, Yi; Naghavi, S. Shahab; Hegde, Vinay I.; Hao, Shiqiang; Goedecker, Stefan; Ozoliņš, Vidvuds; Wolverton, Chris, Ultralow Thermal Conductivity in Full Heusler Semiconductors, Physical review letters 117(4) (2016).
  • Hill, Joanne; Mulholland, Gregory; Persson, Kristin; Seshadri, Ram; Wolverton, Chris; Meredig, Bryce, Materials science with large-scale data and informatics, MRS Bulletin 41(5):399-409 (2016).
  • Zhao, Li Dong; Tan, Gangjian; Hao, Shiqiang; He, Jiaqing; Pei, Yanling; Chi, Hang; Wang, Heng; Gong, Shengkai; Xu, Huibin; Dravid, Vinayak P.; Uher, Ctirad; Snyder, G. Jeffrey; Wolverton, Chris; Kanatzidis, Mercouri G., Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe, Science 351(6269):141-144 (2016).
  • Kirklin, S.; Saal, James E.; Hegde, Vinay I.; Wolverton, C., High-throughput computational search for strengthening precipitates in alloys, Acta Materialia 102:125-135 (2016).