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MM: Fachverband Metall- und Materialphysik

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

MM 4.3: Vortrag

Montag, 31. März 2014, 10:45–11:00, IFW D

Solubility of Interstitials in Transition Metals: Knowledge Discovery using High-Throughput ab-initio Databases — •Ugur Aydin, Tilmann Hickel, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Deutschland

The solubility of hydrogen in metals is decisive for a variety of phenomena incl. hydrogen embrittlement, superabundant vacancy formation and hydrogen storage. In order to design materials with tailored specific solution properties of hydrogen, a detailed knowledge about the interaction of hydrogen with the host metal is desired. We have, therefore, generated a solution enthalpy database by using an in-house developed workbench. Systematically exploring the database the elastic and chemical mechanisms governing solution enthalpies for the complete set of transition metals are derived. Several crystal structures for the host metal (bcc, fcc and hcp) and interstitial atoms have been compared. The systematic analysis resulted in a universal dependence of Δ H as a function of the lattice constant of the host metal. The trends obtained in this study provide important insights into mechanisms determining the solution enthalpy of interstitials in complex compounds.