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



  • 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

Chepulskii, R. V., and S. Curtarolo. “First-principles solubilities of alkali and alkaline-earth metals in Mg-B alloys.” Physical Review B  Condensed Matter and Materials Physics, vol. 79, no. 13, Apr. 2009. Scopus, doi:10.1103/PhysRevB.79.134203. Full Text

Ke, San-Huang, et al. “Thermopower of molecular junctions: an ab initio study.Nano Letters, vol. 9, no. 3, Mar. 2009, pp. 1011–14. Epmc, doi:10.1021/nl8031229. Full Text

Setyawan, Wahyu, et al. “Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces.Physical Review Letters, vol. 102, no. 5, Feb. 2009, p. 055501. Epmc, doi:10.1103/physrevlett.102.055501. Full Text

Bolton, K., et al. “Computational studies of catalytic particles for carbon nanotube growth.” Journal of Computational and Theoretical Nanoscience, vol. 6, no. 1, Jan. 2009, pp. 1–15. Scopus, doi:10.1166/jctn.2009.1001. Full Text

Duan, Haiming, et al. “Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth.Journal of Nanoscience and Nanotechnology, vol. 8, no. 11, Nov. 2008, pp. 6170–77. Epmc, doi:10.1166/jnn.2008.sw12. Full Text

Kolmogorov, A. N., et al. “Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors.” Physical Review B  Condensed Matter and Materials Physics, vol. 78, no. 9, Sept. 2008. Scopus, doi:10.1103/PhysRevB.78.094520. Full Text

Curtarolo, S., et al. “Influence of Mo on the Fe:Mo:C nanocatalyst thermodynamics for single-walled carbon nanotube growth.” Physical Review B  Condensed Matter and Materials Physics, vol. 78, no. 5, Aug. 2008. Scopus, doi:10.1103/PhysRevB.78.054105. Full Text

Diehl, R. D., et al. “Gas adsorption on quasicrystalline surfaces.” Journal of Physics Condensed Matter, vol. 20, no. 31, Aug. 2008. Scopus, doi:10.1088/0953-8984/20/31/314007. Full Text

Harutyunyan, A. R., et al. “Reduced carbon solubility in Fe nanoclusters and implications for the growth of single-walled carbon nanotubes.Physical Review Letters, vol. 100, no. 19, May 2008, p. 195502. Epmc, doi:10.1103/physrevlett.100.195502. Full Text

Börjesson, A., et al. “Computational study of the thermal behavior of iron clusters on a porous substrate.” Physical Review B  Condensed Matter and Materials Physics, vol. 77, no. 11, Mar. 2008. Scopus, doi:10.1103/PhysRevB.77.115450. Full Text