First principles study of the isomer shift in Fe44M6Al50 (M = Ti, V, Cr, Co, Ni, Cu) alloys with B2 structure

Michalecki, T.; Deniszczyk, J.; Frąckowiak, J.

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Tytuł artykułu

First principles study of the isomer shift in Fe44M6Al50 (M = Ti, V, Cr, Co, Ni, Cu) alloys with B2 structure

Autorzy

Michalecki T. , Deniszczyk J. , Frąckowiak J.

Treść / Zawartość

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First principles study of the isomer shift.pdf

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Konferencja

Proceedings of the All-Polish Seminar on Mössbauer Spectroscopy OSSM'04

Języki publikacji

Abstrakty

The 57Fe isomer shift for Fe44M6Al50 intermetallics with the B2 structure doped with M = Ti, V, Cr, Co, Ni and Cu additions has been calculated with the tight-binding linear muffin-tin orbital (TB-LMTO) method. The effect of variation of Wigner-Seitz (WS) spheres radii on the calculated equilibrium lattice parameter (a) and isomer shift (IS) was analyzed. The calculations have shown that the 57Fe isomer shift in Fe44M6Al50 intermetallics is directly proportional to the changes in the local 4s electronic charge at Fe atoms involved by M addtions. The screening effect of 4s electrons due to changes in (4p + 3d) electronic charge is of secondary importance. The calculated dependence of the average IS on nuclear charge (Z) of the alloying metal (M) follows qualitatively the tendency observed experimentally for the M impurities in the Fe host.

Słowa kluczowe

iron aluminum isomer shift Fe-Al compound LMTO

Wydawca

Institute of Nuclear Chemistry and Technology

Czasopismo

Nukleonika

Rocznik

2004

Tom

Vol. 49,suppl.3

Strony

3--6

Opis fizyczny

Bibliogr. 16 poz., rys.

Twórcy

autor

Michalecki T.

tmichalecki@o2.pl

Institute of Materials Science, University of Silesia, 12 Bankowa Str., 40-007 Katowice, Poland, Tel.: +48 32/ 359 17 76, Fax: +48 32/ 259 69 29

autor

Deniszczyk J.

Institute of Materials Science, University of Silesia, 12 Bankowa Str., 40-007 Katowice, Poland, Tel.: +48 32/ 359 17 76, Fax: +48 32/ 259 69 29

autor

Frąckowiak J.

Institute of Materials Science, University of Silesia, 12 Bankowa Str., 40-007 Katowice, Poland, Tel.: +48 32/ 359 17 76, Fax: +48 32/ 259 69 29

Bibliografia

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11. Michalecki T, Deniszczyk J, Frąckowiak JE (2003) Ab initio study of the effect of pressure on the hyperfine parameters of 57Fe in bcc phase. Nukleonika 48;S1:s45−s48
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Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-article-BUJ6-0006-0002