ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Three-dimensional structure maps for sp-d-bonded systems

Date: 31.03.2014
Time: 11:15 p.m.
Place: DPG Spring Meeting 2014, Dresden, Germany

Arthur Bialon
Thomas Hammerschmidt
Ralf Drautz

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.

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