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DFT study of the hexagonal high-entropy alloy fission product system
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
2017 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 488, 70-74 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Elsevier B.V. , 2017. Vol. 488, 70-74 p.
Keyword [en]
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
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-207337DOI: 10.1016/j.jnucmat.2017.02.042ISI: 000400218100008Scopus ID: 2-s2.0-85014954298OAI: oai:DiVA.org:kth-207337DiVA: diva2:1106359
Note

QC 20170607

Available from: 2017-06-07 Created: 2017-06-07 Last updated: 2017-06-07Bibliographically approved

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Middleburgh, S. C.

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