Alloying effect on the electronic structure of BCC Fe

Morinaga, Masahiko; Yukawa, Natsuo; Adachi, Hirohiko

doi:10.1088/0305-4608/15/5/012

Cited by 70 publications

(33 citation statements)

References 34 publications

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“…From the results of Figs. 9 and 10, a smaller difference between the Md and U6d levels results in a larger MSS, as previously reported by Morinaga et al (Morinaga et al, 1984(Morinaga et al, , 1985a. Namely, a smaller amount of CT between TM and γ-U provides a larger MSS for γ-U/ TM alloys.…”

Section: Correlation Between the MD (Or Effective Charges) And The Masupporting

confidence: 73%

“…Morinaga et al have first found that the d-electron energy (Md) plays an important role for the alloying behavior (Morinaga et al, 1984(Morinaga et al, , 1985a(Morinaga et al, , 1985b(Morinaga et al, , 1985c(Morinaga et al, , 1991(Morinaga et al, , 2005. In a similar manner, we have evaluated the Md of TMs in γ-U/ TM alloys from a weighted average of each component (d 3/ 2 and d 5/ 2 ), along with the U6d orbital energy.…”

Section: Relativistic Density-functional Methodsmentioning

confidence: 99%

“…In a similar manner, we have evaluated the Md of TMs in γ-U/ TM alloys from a weighted average of each component (d 3/ 2 and d 5/ 2 ), along with the U6d orbital energy. To compare Md values obtained for all TMs and U with each other, Md was shifted with respect to the Fermi level (E F ) of γ-U used as a reference (Morinaga et al, 1984(Morinaga et al, , 1985a.…”

Section: Relativistic Density-functional Methodsmentioning

confidence: 99%

“…To compare the difference in the electronic structure among the γ-U/ TM alloys, the MO energy level structure and chemical bonding of the alloys were examined (Kurihara et al, 2004). In the present works, the lattice relaxation in association with TM element substitution to γ-U solid was ignored, because the Md and OOP may not be affected significantly by the lattice relaxation (Morinaga et al, 1984(Morinaga et al, , 1985a(Morinaga et al, , 1985b. The lattice constant of γ-U crystal was taken from the experimental result of 6.659 au (Holden 1958).…”

Section: α-Uranium Metalmentioning

confidence: 99%

“…The Md has been found to play an important role of alloying for Ni 3 Al (Morinaga et al, 1984) and bcc Fe ( (Morinaga et al, 1985a). In this section, we first present the correlation between the maximum solid solubility (MSS) and Md for γ-U/ TM alloys (Kurihara et al, 2004(Kurihara et al, , 2008.…”

Section: Correlation Between the MD (Or Effective Charges) And The Mamentioning

confidence: 99%

See 4 more Smart Citations

Relativistic Density – Functional Study of Nuclear Fuels

Kurihara¹,

Onoe²

2012

Advances in Nuclear Fuel

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Section: Correlation Between the MD (Or Effective Charges) And The Masupporting

confidence: 73%

Section: Relativistic Density-functional Methodsmentioning

confidence: 99%

Section: Relativistic Density-functional Methodsmentioning

confidence: 99%

Section: α-Uranium Metalmentioning

confidence: 99%

Section: Correlation Between the MD (Or Effective Charges) And The Mamentioning

confidence: 99%

See 3 more Smart Citations

Relativistic Density – Functional Study of Nuclear Fuels

Kurihara¹,

Onoe²

2012

Advances in Nuclear Fuel

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On the grain boundary segregation of sp‐valence impurities in B.C.C. transition metal

Masuda‐Jindo

1986

Physica Status Solidi (b)

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Grain boundary segregation of sp-valence impurities in b.c.c. transition metals (a-Fe) is investigated using a tight-binding (TB) type electronic theory of s, p, and d-basis orbitals: Particular attention is paid for Mg, Al, Si, P, S, and C1 impurities a t a Z = 5 tilt grain boundary in a-Fe. Band parameters for host and impurity atoms are determined within Harrison's universal TB scheme and relative electronic energy levels are taken from atomic structure calculations by Herman andskillman. It is shown that the segregation energy AEsegr for sp-valence impurities is negative (attractive interaction) and exhibits parabolic trend as a function of the number of electrons Nimp (= NimP+ + NimP) in the sp-band. Mit einer ,,tight-binding (TB)"-Elektronentheorie vbn s-, p-und d-Basisorbitalen wird

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Electronic and Magnetic Structure of B.C.C. FeMn Alloys

Elzain

Yousif

1993

Physica Status Solidi (b)

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The first principle discrete variational method in the local density approximation is employed to calculate the electronic and magnetic properties of 15-atom clusters representing b.c.c. Fe-Mn alloys. The occupation numbers and local densities of states are found to be unaffected by alloying in the case of paramagnetic clusters. When spin polarization is included the local magnetic moments at Fe sites are found to depend on the number of neighbouring Mn atoms and the Fe-Mn coupling. The local moment components E, and TZg at a site show different orientations. This is explained in terms of coupling T,, moments to nearest neighbours and of E, moments to next-nearest neighbours. The average magnetic moment and hyperfine field were calculated and compared with experimental data.

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Alloying effect on the electronic structure of BCC Fe

Cited by 70 publications

References 34 publications

Relativistic Density – Functional Study of Nuclear Fuels

Relativistic Density – Functional Study of Nuclear Fuels

On the grain boundary segregation of sp‐valence impurities in B.C.C. transition metal

Electronic and Magnetic Structure of B.C.C. FeMn Alloys

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