Stefano Curtarolo

Professor in the Department of Mechanical Engineering and Materials Science

Office Location: 
144 Hudson Hall, Durham, NC 27708
Front Office Address: 
Box 90300, Durham, NC 27708-0300
(919) 660-5310



  • 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

Selected Grants

Synergetic Efforts in Automatic Accelerated Materials Design awarded by Office of Naval Research (Principal Investigator). 2016 to 2019

Disorder as the discovery enabler for transition-metal mixed-anion materials awarded by Office of Naval Research (Co-Principal Investigator). 2017 to 2018

DMREF: GOALI: Collaborative Research: High-Throughput Simulations and Experiments to Develop Metallic Glasses awarded by National Science Foundation (Principal Investigator). 2014 to 2018

High-throughput Prediction of High-pressure Materials Properties for the AFLOWLIB Database awarded by Office of Naval Research (Principal Investigator). 2016 to 2018

Topological decompositions and spectral sampling algorithms for element substitution in critical technologies awarded by Office of Naval Research (Principal Investigator). 2013 to 2018

The Science of Entropy Stabilized Ultra-High Temperature Materials awarded by North Carolina State University (Principal Investigator). 2015 to 2018

Reciprocating materials design with the repository awarded by Office of Naval Research (Principal Investigator). 2014 to 2018

Mineralogy Genome Project: extending the repository to geophysical and environmental materials awarded by Office of Naval Research (Principal Investigator). 2015 to 2017

Materials Project for Functional Electronic Materials Design awarded by Ernest Orlando Lawrence Berkeley National Laboratory (Principal Investigator). 2013 to 2017

Integration of the experimental superconductor database with AFLOWLIB awarded by University of Maryland (Principal Investigator). 2016 to 2017


Barzilai, S, Toher, C, Curtarolo, S, and Levy, O. "The effect of lattice stability determination on the computational phase diagrams of intermetallic alloys." Journal of Alloys and Compounds 728 (December 2017): 314-321. Full Text

Rose, F, Toher, C, Gossett, E, Oses, C, Nardelli, MB, Fornari, M, and Curtarolo, S. "AFLUX: The LUX materials search API for the AFLOW data repositories." Computational Materials Science 137 (September 2017): 362-370. Full Text

Legrain, F, Carrete, J, van Roekeghem, A, Curtarolo, S, and Mingo, N. "How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids." Chemistry of Materials 29.15 (August 8, 2017): 6220-6227. Full Text

Mehl, MJ, Hicks, D, Toher, C, Levy, O, Hanson, RM, Hart, G, and Curtarolo, S. "The AFLOW Library of Crystallographic Prototypes: Part 1." Computational Materials Science 136 (August 2017): S1-S828. Full Text

Supka, AR, Lyons, TE, Liyanage, L, D’Amico, P, Al Rahal Al Orabi, R, Mahatara, S, Gopal, P, Toher, C, Ceresoli, D, Calzolari, A, Curtarolo, S, Nardelli, MB, and Fornari, M. "AFLOW π: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians." Computational Materials Science 136 (August 2017): 76-84. Full Text

Isayev, O, Oses, C, Toher, C, Gossett, E, Curtarolo, S, and Tropsha, A. "Universal fragment descriptors for predicting properties of inorganic crystals." Nature communications 8 (June 5, 2017): 15679-. Full Text

Nath, P, Plata, JJ, Usanmaz, D, Toher, C, Fornari, M, Buongiorno Nardelli, M, and Curtarolo, S. "High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity." Scripta Materialia 129 (March 2017): 88-93. Full Text

Nyshadham, C, Oses, C, Hansen, JE, Takeuchi, I, Curtarolo, S, and Hart, GLW. "A computational high-throughput search for new ternary superalloys." Acta Materialia 122 (January 2017): 438-447. Full Text

Li, G, Zhang, D, Qiao, Q, Yu, Y, Peterson, D, Zafar, A, Kumar, R, Curtarolo, S, Hunte, F, Shannon, S, Zhu, Y, Yang, W, and Cao, L. "All The Catalytic Active Sites of MoS2 for Hydrogen Evolution." Journal of the American Chemical Society 138.51 (December 15, 2016): 16632-16638. Full Text

Nath, P, Plata, JJ, Usanmaz, D, Al Rahal Al Orabi, R, Fornari, M, Nardelli, MB, Toher, C, and Curtarolo, S. "High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation." Computational Materials Science 125 (December 2016): 82-91. Full Text


Isayev, O, Fourches, D, Muratov, EN, Oses, C, Curtarolo, S, and Tropsha, A. "Quantitative materials structure-property relationships (QMSPR) modeling using novel electronic and structural descriptors." August 10, 2014.

Isayev, O, Fourches, D, Muratov, EN, Rasch, K, Curtarolo, S, and Tropsha, A. "Materials cartography: Navigating through chemical space using structural and electronic fingerprints." August 10, 2014.

Ceder, G, Curtarolo, S, Morgan, D, and Rodgers, JR. "First principles calculated databases for the prediction of intermetallic structure." September 2003.