Original title: AB INITIO STUDY OF EFFECT OF SEGREGATED SP-IMPURITIES AT GRAIN BOUNDARIES IN NICKEL
Authors: Všianská, Monika ; Šob, Mojmír
Document type: Papers
Conference/Event: Workshop of Physical Chemists and Electrochemists /10./, Brno (CZ), 20100623
Year: 2010
Language: eng
Abstract: The embrittling/strengthening effects of segregated sp-elements in the 3rd 4th and 5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma 5(210) grain boundary (GB) in fcc nickel have been investigated using density functional theory. We predict Si as a GB cohesion enhancer, Al and P have none or minimal strengthening effect and S, Ga, As, Se, In, Sn, Sb and Te are GB embrittlers in Ni. We also analyze the segregation enthalpy of all impurities. It turns out that AI, Ga, In, Sn, Sb and Te are substitutional and Si, P, S, Ge, As and Se interstitial impurities at the GB in Ni.
Keywords: AUGER-ELECTRON-SPECTROSCOPY; AUGMENTED-WAVE METHOD; MOLECULAR-DYNAMICS; SOLUTE SEGREGATION; TOTAL-ENERGY CALCULATIONS
Project no.: CEZ:AV0Z20410507 (CEP)
Host item entry: X PRACOVNI SETKANI FYZIKALNICH CHEMIKU A ELECTROCHEMIKU/ 10TH WORKSHOP OF PHYSICAL CHEMISTS AND ELECTROCHEMISTS, ISBN 978-80-7375-396-2

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0279702

Permalink: http://www.nusl.cz/ntk/nusl-371119


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