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MM: Fachverband Metall- und Materialphysik

MM 17: Poster Session

MM 17.45: Poster

Montag, 26. März 2012, 17:00–19:00, Poster B

Combining ab initio with data mining techniques: Solution enthalpy of hydrogen in transition metals — •Ugur Aydin, Tilmann Hickel, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Deutschland

Combining ab initio calculations with data mining techniques we identify a master curve for the solution enthalpy of H in 3d transition metals and related materials. Assuming nonmagnetic fcc crystal structures we find two different classes of materials, with either the octahedral or the tetrahedral interstitial site being preferred by hydrogen. An interaction radius for H in octahedral (tetrahedral) site of ≈ 0.7 Å (≈ 0.4 Å) turns out to be a characteristic value, for which the chemical interaction energy has an optimum for all studied elements. These trends are explained in terms of fundamental band structure parameters.