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



  • Nanoscale Science of Energy
  • Computational materials science
  • Nanotube growth characterization
  • Alloy theory
  • Superlubricity on quasicrystals
  • Superconductivity in Metal borides
  • Genetic Approaches to QM Predictions of Materials Structures
  • Materials for Nuclear Detection

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

Jahnátek, M., et al. “Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations.” Physical Review B  Condensed Matter and Materials Physics, vol. 84, no. 21, Dec. 2011. Scopus, doi:10.1103/PhysRevB.84.214110. Full Text

Curtarolo, S., et al. “Gas-surface interactions on quasicrystals.” Israel Journal of Chemistry, vol. 51, no. 11–12, Dec. 2011, pp. 1304–13. Scopus, doi:10.1002/ijch.201100129. Full Text

Wang, S., et al. “Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations.” Physical Review X, vol. 1, no. 2, Dec. 2011, pp. 1–8. Scopus, doi:10.1103/PhysRevX.1.021012. Full Text

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