Stefano Curtarolo

Stefano Curtarolo

Professor in the Department of Mechanical Engineering and Materials Science

Professor in the Department of Physics (Secondary)

Professor in the Department of Electrical and Computer Engineering (Secondary)

Faculty Network Member of The Energy Initiative

Office Location: 
144 Hudson Hall, Box 90300, Durham, NC 27708
Front Office Address: 
144 Hudson Hall, Box 90300, Durham, NC 27708-0300
(919) 660-5506



  • Artificial Intelligence Materials Science
  • Autonomous Materials Design
  • Computational materials science
  • High-Entropy Disordered Systems
  • Materials for Energy Applications
  • Materials for Aerospace Applications

The research is multidisciplinary and makes use of state of the art techniques from fields like materials science, chemistry, physics, quantum mechanics, mathematics and computer science.

Education & Training

  • Ph.D., Massachusetts Institute of Technology 2003

  • M.S., Pennsylvania State University 1999

  • M.S., University of Padua (Italy) 1995

Shin, H., et al. “Ordering and growth of Xe films on the 10-fold quasicrystalline approximant Al13Co4(100) surface.” Physical Review B  Condensed Matter and Materials Physics, vol. 84, no. 11, Sept. 2011. Scopus, doi:10.1103/PhysRevB.84.115454. Full Text

Taylor, R. H., et al. “Guiding the experimental discovery of magnesium alloys.” Physical Review B  Condensed Matter and Materials Physics, vol. 84, no. 8, Aug. 2011. Scopus, doi:10.1103/PhysRevB.84.084101. Full Text

Setyawan, Wahyu, et al. “High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.Acs Combinatorial Science, vol. 13, no. 4, July 2011, pp. 382–90. Epmc, doi:10.1021/co200012w. Full Text

Chepulskii, Roman V., and Stefano Curtarolo. “Ab initio insights on the shapes of platinum nanocatalysts.Acs Nano, vol. 5, no. 1, Jan. 2011, pp. 247–54. Pubmed, doi:10.1021/nn102570c. Full Text

Mehl, M. J., et al. “Density functional study of the L10-αIrV transition in IrV and RhV.” Journal of Alloys and Compounds, vol. 509, no. 3, Jan. 2011, pp. 560–67. Scopus, doi:10.1016/j.jallcom.2010.08.102. Full Text

Poduska, Kristin M., et al. “Decoupling local disorder and optical effects in infrared spectra: differentiating between calcites with different origins.Advanced Materials (Deerfield Beach, Fla.), vol. 23, no. 4, Jan. 2011, pp. 550–54. Epmc, doi:10.1002/adma.201003890. Full Text

Levy, Ohad, et al. “Ordered structures in rhenium binary alloys from first-principles calculations.Journal of the American Chemical Society, vol. 133, no. 1, Jan. 2011, pp. 158–63. Epmc, doi:10.1021/ja1091672. Full Text

Chepulskii, R. V., and S. Curtarolo. “First principles study of Ag, Au, and Cu surface segregation in FePt-L 10.” Applied Physics Letters, vol. 97, no. 22, Nov. 2010. Scopus, doi:10.1063/1.3522652. Full Text Open Access Copy

Cervantes-Sodi, Felipe, et al. “Viscous state effect on the activity of Fe nanocatalysts.Acs Nano, vol. 4, no. 11, Nov. 2010, pp. 6950–56. Epmc, doi:10.1021/nn101883s. Full Text Open Access Copy

Setyawan, W., and S. Curtarolo. “High-throughput electronic band structure calculations: Challenges and tools.” Computational Materials Science, vol. 49, no. 2, Aug. 2010, pp. 299–312. Scopus, doi:10.1016/j.commatsci.2010.05.010. Full Text