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DFT study of the hexagonal high-entropy alloy fission product system

King, D. J. M. (author)
Burr, P. A. (author)
Obbard, E. G. (author)
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Middleburgh, S. C. (author)
KTH,Reaktorfysik
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 (creator_code:org_t)
Elsevier B.V. 2017
2017
English.
In: Journal of Nuclear Materials. - : Elsevier B.V.. - 0022-3115 .- 1873-4820. ; 488, s. 70-74
  • Journal article (peer-reviewed)
Abstract Subject headings
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  • The metallic phase fission product containing Mo-Pd-Rh-Ru-Tc can be described as a hexagonal high-entropy alloy (HEA) and is thus investigated using atomic scale simulation techniques relevant to HEAs. Contrary to previous assumptions, the removal of Tc from the system to form the Mo-Pd-Rh-Ru analog is predicted to reduce the stability of the solid solution to the point that σ-Mo5Ru3 may precipitate out at typical fuel operating temperatures. The drive for segregation is attributed to the increased stability of the solid solution with the ejection of Mo and Ru. When Tc is included in the system, a single phase hexagonal solid solution is expected to form for a wider range of compositions. Furthermore, when cooled below 700 °C, this single phase solid solution is predicted to transition to a partially ordered structure. Future studies using the Tc-absent analogue will need to take these structural and chemical deliberations into consideration.

Subject headings

NATURVETENSKAP  -- Fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Keyword

Density functional theory (DFT)
High-entropy alloy
Metallic fission product
Order–disorder phenomena
Density functional theory
Entropy
Fission products
Molybdenum
Palladium
Rhodium
Ruthenium
Ruthenium alloys
Technetium
Atomic-scale simulations
DFT study
High entropy alloys
Metallic phase
Operating temperature
Ordered structures
Single phase
Solid solutions

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art (subject category)

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King, D. J. M.
Burr, P. A.
Obbard, E. G.
Middleburgh, S. ...
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NATURAL SCIENCES
NATURAL SCIENCES
and Physical Science ...
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Journal of Nucle ...
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Royal Institute of Technology

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