Original title: Structure and magnetism of clean and impurity-decorated grain boundaries in nickel from first principles
Authors: Všianská, Monika ; Šob, Mojmír
Document type: Papers
Conference/Event: Pracovní setkání fyzikálních chemiků a elektrochemiků /11./, Brno (CZ), 2011-06-01 / 2011-06-02
Year: 2011
Language: eng
Abstract: We present a detailed theoretical study of segregation of sp-elements from the 3rd-5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma5(210) grain boundary (GB) in fcc FM Ni. Whereas there is a slight enhancement of magnetization at the clean GB and FS with respect to bulk nickel (3–7% and 24%, respectively), the studied impurities entirely kill or strongly reduce ferromagnetism at the GB so that magnetically dead layers are formed. We determine the preferred segregation sites at the GB for the impurities studied, their segregation enthalpies and strengthening/embrittling energies. We find interstitially segregated Si and P and substitutionally segregated Al as a GB cohesion enhancer, and interstitially segregated S, Ge, As, Se and substitutionally segregated Ga, In, Sn, Sb and Te as GB embrittlers in Ni. As there is very little experimental information on GB segregation in nickel most of the present results are theoretical predictions which may motivate future experimental work.
Keywords: grain boundary; magnetism; nikel; segregation
Project no.: CEZ:AV0Z20410507 (CEP), IAA100100920 (CEP), GD106/09/H035 (CEP)
Funding provider: GA AV ČR, GA ČR
Host item entry: XI. Pracovního setkání fyzikálních chemiků a elektrochemiků, ISBN 978-80-7375-514-0

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/11104/0201323

Permalink: http://www.nusl.cz/ntk/nusl-71498


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