ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Polyhedron-based structure maps for pd-bonded systems

Date: 12.03.2013
Place: DPG Spring Meeting 2013, Regensburg, Germany

Arthur Bialon
Thomas Hammerschmidt
Ralf Drautz

Structure maps are an approach to identify the governing factors that determine whether a mixture of elements will form a compound and which crystal structure is to be expected. Here, we present new structure maps for the pd-bonded systems that are footed on databases of experimentally observed structures. Our new structure maps depend on atomic properties and on the local environment of the crystallographic Wyckoff sites. The latter is determined by a polyhedron analysis that decomposes the atomic environment into corresponding coordination polyhedra. This enables us to identify trends in the favorite coordination number and relationships between the global compound and the local coordination polyhedron composition for the p-block elements. The information from the polyhedron analysis enters the order parameters that represent the axes of the structure maps. As a result, we find very good separation between different crystal structures. The chosen order parameters are also able to account for fractionally occupied Wyckoff sites.

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