Application of the relativistic DV-Xα molecular orbital method to γ-uranium alloys with transition metals

Application of the relativistic DV-Xα molecular orbital method to γ-uranium alloys with transition metals

The alloying behavior of 4d and 5d transition metals (TMs) in γ-phase solid uranium (U) has been investigated using the discrete-variational Dirac–Fock–Slater (DV-DFS) method. We examined the d-orbital energy (Md value) of these TMs, the orbital overlap population (OOP) between the d-orbital of thes...

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Veröffentlicht in:Progress in nuclear energy (New series) 2008-03, Vol.50 (2), p.549-555
Hauptverfasser: Kurihara, Masayoshi, Hirata, Masaru, Onoe, Jun, Nakamatsu, Hirohide
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Sprache:eng
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Electronic structure
Maximum solid solubility
Molecular orbital method
Relativistic DV-Xα
γ-Uranium/transition metal alloys
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container_issue 2
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container_title Progress in nuclear energy (New series)
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creator Kurihara, Masayoshi
Hirata, Masaru
Onoe, Jun
Nakamatsu, Hirohide
description The alloying behavior of 4d and 5d transition metals (TMs) in γ-phase solid uranium (U) has been investigated using the discrete-variational Dirac–Fock–Slater (DV-DFS) method. We examined the d-orbital energy (Md value) of these TMs, the orbital overlap population (OOP) between the d-orbital of these TMs and the 5f or 6d orbital of γ-U, and the effective charge on each atom of the γ-U/TM alloy, and the effect of these parameters on alloying. It was found that the maximum solid solubility (MSS) of TMs into γ-U was exponentially proportional to both the Md and the OOP (U5f–TMd and U6d–TMd), except for Ta and W elements. We found a good correlation between the MSS and Md, the effective charge, or OOP.
doi_str_mv 10.1016/j.pnucene.2007.11.040
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subjects Electronic structure
Maximum solid solubility
Molecular orbital method
Relativistic DV-Xα
γ-Uranium/transition metal alloys
title Application of the relativistic DV-Xα molecular orbital method to γ-uranium alloys with transition metals
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