Dresden 2017 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 42: Topical session: Data driven materials design - high throughput

MM 42.2: Talk

Wednesday, March 22, 2017, 12:30–12:45, BAR 205

Towards multi-scale high-throughput calculations of thermal and mechanical properties in transition-metal alloys — •Alessandro Lunghi, Stefano Sanvito, and David D. O’Regan — School of Physics, CRANN and AMBER, Trinity College Dublin, Dublin 2, Ireland

The discovery of advanced materials with targeted properties is a long-standing challenge, where computational material science is adopting an increasingly central role in establishing stable stoichiometries and property trends. The high-throughput approach is a particularly promising strategy [1], involving the calculation of specific properties of interest over combinatorial numbers of crystallographic structures. In this work, we demonstrate the high-throughput simulation of the mechanical properties for binary alloys of the form Au_1−xM_x, where M is a generic transition metal element. We have used the AFLOW repository [2] to generate more than 5000 equilibrium structures, from which we have re-relaxed and calculated the complete elastic tensor using Quantum Espresso [3]. We also show preliminary results on the development of a new methodological framework, in which, for example, the large data corpus produced during the latter screening initiative have been used to optimize empirical force fields suited for the calculation of thermal properties. This tool opens up the new possibility of extend high-throughput methods beyond system size limits of conventional DFT. [1] S. Curtarolo, et al., Nat. Mat.,12, 191-201 (2013) [2] G. L. W. Hart, et al., Phys. Rev. X 3, 041035 (2013) [3] P. Giannozzi, et al., J.Phys.:Condens.Matter, 21, 395502 (2009)