Professor in the Department of Mechanical Engineering and Materials Science
- 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.
Synergetic Efforts in Automatic Accelerated Materials Design awarded by Office of Naval Research (Principal Investigator). 2016 to 2019
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 AFLOWLIB.org repository awarded by Office of Naval Research (Principal Investigator). 2014 to 2018
Mineralogy Genome Project: extending the AFLOWLIB.org repository to geophysical and environmental materials awarded by Office of Naval Research (Principal Investigator). 2015 to 2017
DMREF: GOALI: Collaborative Research: High-Throughput Simulations and Experiments to Develop Metallic Glasses awarded by National Science Foundation (Principal Investigator). 2014 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
Expanding AFLOW Visualization using Jmol V2 awarded by Office of Naval Research (Principal Investigator). 2016 to 2017
Mehl, MJ, Hicks, D, Toher, C, Levy, O, Hanson, RM, Hart, G, and Curtarolo, S. "The AFLOW Library of Crystallographic Prototypes: Part 1 (Accepted)." 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 (Accepted)." 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
Lee, D, Zhao, B, Perim, E, Zhang, H, Gong, P, Gao, Y, Liu, Y, Toher, C, Curtarolo, S, Schroers, J, and Vlassak, JJ. "Crystallization behavior upon heating and cooling in Cu50Zr50 metallic glass thin films." Acta Materialia 121 (December 2016): 68-77. Full Text
van Roekeghem, A, Carrete, J, Oses, C, Curtarolo, S, and Mingo, N. "High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites." Physical Review X 6.4 (December 2016). Full Text
Pandey, SJ, Joshi, G, Wang, S, Curtarolo, S, and Gaume, RM. "Modeling the Thermoelectric Properties of Ti5O9 MagnÃ©li Phase Ceramics." Journal of Electronic Materials 45.11 (November 1, 2016): 5526-5532. 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.
Curtarolo, S. "Distributed synergies for materials development: The aflowlib.org consortium." March 25, 2012.
Ceder, G, Curtarolo, S, Morgan, D, and Rodgers, JR. "First principles calculated databases for the prediction of intermetallic structure." September 2003.