Berlin 2015 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 21: Hydrogen in metals IV: Special topics
MM 21.4: Vortrag
Dienstag, 17. März 2015, 11:15–11:30, TC 006
Chemical Trends Of Interstitial Solubility In Transition Metals: DFT Driven High-Throughput Databases — •Ugur Aydin, Tilmann Hickel, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Deutschland
We present insights for chemical trends of the solubility of interstitial elements H, He, B, C, N, O, F, Ne in 3d, 4d, 5d transition metals obtained with High-Throughput DFT calculations. The parallel generation of the bulk-interstitial systems and their systematic investigation with an in-house developed workbench, called pyCMW, allowed us to classify the elastic and chemical mechanisms governing the solution enthalpy of the interstitials mentioned above. The introduction of a correlation coefficient rxy ∈ [0,1] between the bulk modulus B0 and the solution enthalpy Δ H gives a qualitative insight for both mechanisms. While for non-reactant interstitial elements, the noble gases He and Ne, rxy = 0.97 indicates a very high elastic but a very low chemical impact on Δ H, interstitial hydrogen shows with rxy = 0.03 (very high chemical but very low elastic contribution) an inverse behavior. In a similar way all interstitial elements can be ordered according to the chemical and elastic impact on Δ H.