Cormac H Toher

Assistant Research Professor in the Department of Mechanical Engineering and Materials Science

Cormac Toher’s current research interests center around computational materials science, with a focus on the development of high-throughput computational materials design frameworks such as AFLOW (Automatic FLOW). This is highly interdisciplinary work that uses techniques from a range of fields including materials science, physics, chemistry, mathematics and computer science. The aim of this work is the identification and design  of new materials with novel physical properties for engineering applications.

Specific phenomena of interest include the thermal and elastic properties of materials, and the formation of disordered and amorphous materials. High-throughput computational materials science techniques rapidly generate large quantities of materials data, which are disseminated via online distributed databases such as The searchable and machine readable databases can then be used to identify trends and formulate descriptors for materials properties. These descriptors, combined with calculated properties from the database, may be be used to guide the design of entirely new classes of materials for engineering applications.

Appointments and Affiliations

  • Assistant Research Professor in the Department of Mechanical Engineering and Materials Science

Contact Information

  • Office Location: 144 Hudson Hall, Room 301D, Durham, NC 27708
  • Office Phone: (919) 660-5375
  • Email Address:


  • Ph.D. Trinity College, 2008

Representative Publications

  • Calderon, CE; Plata, JJ; Toher, C; Oses, C; Levy, O; Fornari, M; Natan, A; Mehl, MJ; Hart, G; Buongiorno Nardelli, M; Curtarolo, S, The AFLOW standard for high-throughput materials science calculations, Computational Materials Science, vol 108 (2015), pp. 233-238 [10.1016/j.commatsci.2015.07.019] [abs].
  • de Jong, M; Chen, W; Angsten, T; Jain, A; Notestine, R; Gamst, A; Sluiter, M; Krishna Ande, C; van der Zwaag, S; Plata, JJ; Toher, C; Curtarolo, S; Ceder, G; Persson, KA; Asta, M, Charting the complete elastic properties of inorganic crystalline compounds., Scientific Data, vol 2 (2015) [10.1038/sdata.2015.9] [abs].
  • Toher, C; Plata, JJ; Levy, O; de Jong, M; Asta, M; Nardelli, MB; Curtarolo, S, High-throughput computational screening of thermal conductivity, Debye temperature, and Gr√ľneisen parameter using a quasiharmonic Debye model, Physical Review B - Condensed Matter and Materials Physics, vol 90 no. 17 (2014) [10.1103/PhysRevB.90.174107] [abs].
  • Taylor, RH; Rose, F; Toher, C; Levy, O; Yang, K; Buongiorno Nardelli, M; Curtarolo, S, A RESTful API for exchanging materials data in the consortium, Computational Materials Science, vol 93 (2014), pp. 178-192 [10.1016/j.commatsci.2014.05.014] [abs].