Dresden 2014 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 4: Computational Materials Modelling I - High throughput/Material discovery

MM 4.5: Talk

Monday, March 31, 2014, 11:15–11:30, IFW D

Three-dimensional structure maps for sp-d-bonded systems — •Arthur Bialon, Thomas Hammerschmidt, and Ralf Drautz — Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, Germany

Structure maps are an approach to identify the governing factors that determine if a mixture of elements will form a compound and which crystal structure is to be expected. Here, we present new structure maps for the sp-d-bonded systems that are footed on databases of experimentally observed crystal structures. For identifying suitable axes of the structure map we take into account both the overlap of different crystal-structure regions and the clustering of entries representing the same crystal structure. As a result, we find three most significant order parameters, in particular an electron-count, a volume and electronegativity parameter. This enables us to set up a three-dimensional structure map for the most frequently occurring crystal structures in sp-d-bonded systems that correctly predicts the ground state structure in 9 out of 10 cases.