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MM: Fachverband Metall- und Materialphysik

MM 19: Methods in Computational Materials Modelling I: Materials Design

MM 19.4: Talk

Tuesday, March 17, 2015, 11:00–11:15, H 0106

Structure map for crystal-structure prediction of sp-d valent compounds — Arthur Bialon, •Thomas Hammerschmidt, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Germany

The prediction of the crystal structure of a material from only its chemical composition is one of the key challenges of materials design. We present a three-dimensional structure map based on experimental data for compounds that contain sp-block elements and transition metals. The map predicts the correct crystal structure with a probability of 86% and has a confidence of 98% that the correct crystal structure is among a candidate list of three crystal structures. The three order parameters of the structure map are physically intuitive functions of the number of valence electrons, atomic volume and electro-negativity of the constituent elements. We test the structure map against standard density functional theory calculations for 1:1 sp-d-valent compounds and demonstrate that our three-parameter model has a comparable predictive ability. We show that the structure map can be applied to off-stoichiometric compounds and extended to ternary crystal-structure prototypes.