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

Isayev, Olexandr, et al. “Universal fragment descriptors for predicting properties of inorganic crystals.Nature Communications, vol. 8, June 2017, p. 15679. Epmc, doi:10.1038/ncomms15679. Full Text

Sanvito, Stefano, et al. “Accelerated discovery of new magnets in the Heusler alloy family.Science Advances, vol. 3, no. 4, Apr. 2017, p. e1602241. Epmc, doi:10.1126/sciadv.1602241. Full Text

Nath, P., et al. “High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity.” Scripta Materialia, vol. 129, Mar. 2017, pp. 88–93. Scopus, doi:10.1016/j.scriptamat.2016.09.034. Full Text

Barzilai, S., et al. “The effect of lattice stability determination on the computational phase diagrams of intermetallic alloys.” Journal of Alloys and Compounds, vol. 728, Jan. 2017, pp. 314–21. Scopus, doi:10.1016/j.jallcom.2017.08.263. Full Text

Nyshadham, C., et al. “A computational high-throughput search for new ternary superalloys.” Acta Materialia, vol. 122, Jan. 2017, pp. 438–47. Scopus, doi:10.1016/j.actamat.2016.09.017. Full Text

Li, Guoqing, et al. “All The Catalytic Active Sites of MoS2 for Hydrogen Evolution.Journal of the American Chemical Society, vol. 138, no. 51, Dec. 2016, pp. 16632–38. Epmc, doi:10.1021/jacs.6b05940. Full Text

Nath, P., et al. “High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation.” Computational Materials Science, vol. 125, Dec. 2016, pp. 82–91. Scopus, doi:10.1016/j.commatsci.2016.07.043. Full Text

Lee, D., et al. “Crystallization behavior upon heating and cooling in Cu50Zr50 metallic glass thin films.” Acta Materialia, vol. 121, Dec. 2016, pp. 68–77. Scopus, doi:10.1016/j.actamat.2016.08.076. Full Text

Pandey, S. J., et al. “Modeling the Thermoelectric Properties of Ti5O9 Magnéli Phase Ceramics.” Journal of Electronic Materials, vol. 45, no. 11, Nov. 2016, pp. 5526–32. Scopus, doi:10.1007/s11664-016-4762-4. Full Text

Barzilai, S., et al. “Evaluation of the tantalum-titanium phase diagram from ab-initio calculations.” Acta Materialia, vol. 120, Nov. 2016, pp. 255–63. Scopus, doi:10.1016/j.actamat.2016.08.053. Full Text