Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Cormac Toher,1 Corey Oses,1 Jose J. Plata,1 David Hicks,1 Frisco Rose,1 Ohad Levy,1,2 Maarten de Jong,3,4 Mark Asta,3 Marco Fornari,5 Marco Buongiorno Nardelli,6 and Stefano Curtarolo7,* 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, NRCN, Beer-Sheva, 84190, Israel 3Department of Materials Science and Engineering, University of California, Berkeley, 210 Hearst Memorial Mining Building, Berkeley, California 94720, USA 4Space Exploration Technologies, 1 Rocket Road, Hawthorne, California 90250, USA 5Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48858, USA 6Department of Physics and Department of Chemistry, University of North Texas, Denton, Texas 76203, USA 7Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, North Carolina 27708, USA (Received 8 September 2016; published 19 June 2017)