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

Levy, O., et al. “Hafnium binary alloys from experiments and first principles.” Acta Materialia, vol. 58, no. 8, May 2010, pp. 2887–97. Scopus, doi:10.1016/j.actamat.2010.01.017. Full Text

Taylor, Richard H., et al. “Predictions of the Pt(8)Ti phase in unexpected systems.Journal of the American Chemical Society, vol. 132, no. 19, May 2010, pp. 6851–54. Epmc, doi:10.1021/ja101890k. Full Text Open Access Copy

Levy, Ohad, et al. “Uncovering compounds by synergy of cluster expansion and high-throughput methods.Journal of the American Chemical Society, vol. 132, no. 13, Apr. 2010, pp. 4830–33. Epmc, doi:10.1021/ja9105623. Full Text Open Access Copy

Chepulskii, R. V., et al. “Surface segregation in nanoparticles from first principles: The case of FePt.” Scripta Materialia, vol. 62, no. 4, Feb. 2010, pp. 179–82. Scopus, doi:10.1016/j.scriptamat.2009.10.019. Full Text

Taylor, R. H., et al. “Ordered magnesium-lithium alloys: First-principles predictions.” Physical Review B  Condensed Matter and Materials Physics, vol. 81, no. 2, Jan. 2010. Scopus, doi:10.1103/PhysRevB.81.024112. Full Text Open Access Copy

Curtaroloa, S., et al. “Thermodynamics of carbon in iron nanoparticles at low temperature: Reduced solubility and size-induced nucleation of cementite.” Physics Procedia, vol. 6, Jan. 2010, pp. 16–26. Scopus, doi:10.1016/j.phpro.2010.09.023. Full Text

Levy, Ohad, et al. “The new face of rhodium alloys: revealing ordered structures from first principles.Journal of the American Chemical Society, vol. 132, no. 2, Jan. 2010, pp. 833–37. Epmc, doi:10.1021/ja908879y. Full Text Open Access Copy

Setyawan, W., et al. “Comparative study of nonproportionality and electronic band structures features in scintillator materials.” Ieee Transactions on Nuclear Science, vol. 56, no. 5, Oct. 2009, pp. 2989–96. Scopus, doi:10.1109/TNS.2009.2027019. Full Text

Chepulskii, R. V., and S. Curtarolo. “Calculation of solubility in titanium alloys from first principles.” Acta Materialia, vol. 57, no. 18, Oct. 2009, pp. 5314–23. Scopus, doi:10.1016/j.actamat.2009.07.037. Full Text

Li, H. I., et al. “Surface geometry of C(60) on Ag(111).Physical Review Letters, vol. 103, no. 5, July 2009, p. 056101. Epmc, doi:10.1103/physrevlett.103.056101. Full Text