The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel

VŠIANSKÁ, Monika and Mojmír ŠOB. The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel. Progress in Materials Science. Elsevier, 2011, vol. 56, No 6, p. 817-840. ISSN 0079-6425. Available from: https://dx.doi.org/10.1016/j.pmatsci.2011.01.008.

Basic information

• Original name: The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel
• Authors: VŠIANSKÁ, Monika (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution).
• Edition: Progress in Materials Science, Elsevier, 2011, 0079-6425.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10302 Condensed matter physics
• Country of publisher: United Kingdom of Great Britain and Northern Ireland
• Confidentiality degree: is not subject to a state or trade secret
• WWW: URL
• Impact factor: Impact factor: 18.216
• RIV identification code: RIV/00216224:14740/11:00049764
• Organization unit: Central European Institute of Technology
• Doi: http://dx.doi.org/10.1016/j.pmatsci.2011.01.008
• UT WoS: 000290697300008
• Keywords in English: grain boundaries; segregation; nickel; embrittlement
• Tags: ok, rivok
• Tags: International impact, Reviewed

Abstract

We present a theoretical study of segregation of sp-elements (Al, Si, P, S,Ga, Ge, As, Se, In, Sn, Sb and Te) at the Sigma5(210) grain boundary (GB) and (210) free surface (FS) in fcc ferromagnetic 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/FS and in its vicinity so that magnetically dead layers are formed. This effect is due to the hybridization of the impurity sp-states and Ni d-states. We determine the preferred segregation sites at the Sigma5(210) GB for the sp-impurities, their segregation enthalpies and strengthening/embrittling energies with their chemical and mechanical components. 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.

Links

• ED1.1.00/02.0068, research and development project: Name: CEITEC - central european institute of technology
• GA202/09/1786, research and development project: Name: Teoretické studium hranic zrn s bodovými poruchami a jejich agregáty

Investor: Czech Science Foundation, Theoretical studies of grain boundaries with point defects and their aggregates

• GD106/09/H035, research and development project: Name: Víceúrovňový design pokrokových materiálů

Investor: Czech Science Foundation

• MSM0021622410, plan (intention): Name: Fyzikální a chemické vlastnosti pokročilých materiálů a struktur

Investor: Ministry of Education, Youth and Sports of the CR, Physical and chemical properties of advanced materials and structures

• MUNI/A/0980/2009, interní kód MU: Name: Molekulární a supramolekulární stavební bloky pro nanostrukturované materiály (Acronym: MOSTNAMAT)

Investor: Masaryk University, Category A