Application of the relativistic DV-Xα molecular orbital method to γ-uranium alloys with transition metals
✍ Scribed by Masayoshi Kurihara; Masaru Hirata; Jun Onoe; Hirohide Nakamatsu
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 417 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0149-1970
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✦ Synopsis
The alloying behavior of 4d and 5d transition metals (TMs) in g-phase solid uranium (U) has been investigated using the discrete-variational DiraceFockeSlater (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 g-U, and the effective charge on each atom of the g-U/TM alloy, and the effect of these parameters on alloying. It was found that the maximum solid solubility (MSS) of TMs into g-U was exponentially proportional to both the Md and the OOP (U5feTMd and U6deTMd), except for Ta and W elements. We found a good correlation between the MSS and Md, the effective charge, or OOP.