J 2011

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

VŠIANSKÁ, Monika and Mojmír ŠOB

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

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10302 Condensed matter physics

Country of publisher

United Kingdom of Great Britain and Northern Ireland

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

Impact factor

Impact factor: 18.216

RIV identification code

RIV/00216224:14740/11:00049764

Organization unit

Central European Institute of Technology

DOI

UT WoS

000290697300008

Keywords in English

grain boundaries; segregation; nickel; embrittlement

Tags

Tags

International impact, Reviewed
Změněno: 10/4/2012 23:48, Olga Křížová

Abstract

V originále

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