Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

P. S. Ghosh; N. Kuganathan; C. O.T. Galvin; A. Arya; G. K. Dey; B. K. Dutta; R. W. Grimes

doi:10.1016/j.jnucmat.2016.06.037

Melting behavior of (Th,U)O₂ and (Th,Pu)O₂ mixed oxides

P. S. Ghosh, N. Kuganathan, C. O.T. Galvin, A. Arya, G. K. Dey, B. K. Dutta, R. W. Grimes

Research output: Contribution to journal › Article › peer-review

37 Citations (Scopus)

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Abstract

The melting behaviors of pure ThO₂, UO₂ and PuO₂ as well as (Th,U)O₂ and (Th,Pu)O₂ mixed oxides (MOX) have been studied using molecular dynamics (MD) simulations. The MD calculated melting temperatures (MT) of ThO₂, UO₂ and PuO₂ using two-phase simulations, lie between 3650-3675 K, 3050–3075 K and 2800–2825 K, respectively, which match well with experiments. Variation of enthalpy increments and density with temperature, for solid and liquid phases of ThO₂, PuO₂ as well as the ThO₂ rich part of (Th,U)O₂ and (Th,Pu)O₂ MOX are also reported. The MD calculated MT of (Th,U)O₂ and (Th,Pu)O₂ MOX show good agreement with the ideal solidus line in the high thoria section of the phase diagram, and evidence for a minima is identified around 5 atom% of ThO₂ in the phase diagram of (Th,Pu)O₂ MOX.

Original language	English
Pages (from-to)	112-122
Number of pages	11
Journal	Journal of Nuclear Materials
Volume	479
Early online date	27 Jun 2016
DOIs	https://doi.org/10.1016/j.jnucmat.2016.06.037
Publication status	Published - 1 Oct 2016
Externally published	Yes

Funding

We thank the EPSRC for funding as part of the INDO-UK project (grant code EP/K00817X/1 ). Computational facilities and support were provided by High Performance Computing Centres at Bhabha Atomic Research Centre and Imperial College London .

ASJC Scopus subject areas

Nuclear and High Energy Physics
Nuclear Energy and Engineering
General Materials Science

Access to Document

10.1016/j.jnucmat.2016.06.037

Ghosh_et_al_Melting_behavior_Journal_Nuclear_MaterialsAccepted author manuscript, 2.29 MBLicence: CC BY-NC-ND

https://spiral.imperial.ac.uk/handle/10044/1/37472Licence: CC BY-NC-ND

Cite this

@article{8df5a2c18e254f72bea1bc608952fc06,

title = "Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides",

abstract = "The melting behaviors of pure ThO2, UO2 and PuO2 as well as (Th,U)O2 and (Th,Pu)O2 mixed oxides (MOX) have been studied using molecular dynamics (MD) simulations. The MD calculated melting temperatures (MT) of ThO2, UO2 and PuO2 using two-phase simulations, lie between 3650-3675 K, 3050–3075 K and 2800–2825 K, respectively, which match well with experiments. Variation of enthalpy increments and density with temperature, for solid and liquid phases of ThO2, PuO2 as well as the ThO2 rich part of (Th,U)O2 and (Th,Pu)O2 MOX are also reported. The MD calculated MT of (Th,U)O2 and (Th,Pu)O2 MOX show good agreement with the ideal solidus line in the high thoria section of the phase diagram, and evidence for a minima is identified around 5 atom\% of ThO2 in the phase diagram of (Th,Pu)O2 MOX.",

author = "Ghosh, \{P. S.\} and N. Kuganathan and Galvin, \{C. O.T.\} and A. Arya and Dey, \{G. K.\} and Dutta, \{B. K.\} and Grimes, \{R. W.\}",

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T1 - Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

AU - Ghosh, P. S.

AU - Kuganathan, N.

AU - Galvin, C. O.T.

AU - Arya, A.

AU - Dey, G. K.

AU - Dutta, B. K.

AU - Grimes, R. W.

PY - 2016/10/1

Y1 - 2016/10/1

N2 - The melting behaviors of pure ThO2, UO2 and PuO2 as well as (Th,U)O2 and (Th,Pu)O2 mixed oxides (MOX) have been studied using molecular dynamics (MD) simulations. The MD calculated melting temperatures (MT) of ThO2, UO2 and PuO2 using two-phase simulations, lie between 3650-3675 K, 3050–3075 K and 2800–2825 K, respectively, which match well with experiments. Variation of enthalpy increments and density with temperature, for solid and liquid phases of ThO2, PuO2 as well as the ThO2 rich part of (Th,U)O2 and (Th,Pu)O2 MOX are also reported. The MD calculated MT of (Th,U)O2 and (Th,Pu)O2 MOX show good agreement with the ideal solidus line in the high thoria section of the phase diagram, and evidence for a minima is identified around 5 atom% of ThO2 in the phase diagram of (Th,Pu)O2 MOX.

AB - The melting behaviors of pure ThO2, UO2 and PuO2 as well as (Th,U)O2 and (Th,Pu)O2 mixed oxides (MOX) have been studied using molecular dynamics (MD) simulations. The MD calculated melting temperatures (MT) of ThO2, UO2 and PuO2 using two-phase simulations, lie between 3650-3675 K, 3050–3075 K and 2800–2825 K, respectively, which match well with experiments. Variation of enthalpy increments and density with temperature, for solid and liquid phases of ThO2, PuO2 as well as the ThO2 rich part of (Th,U)O2 and (Th,Pu)O2 MOX are also reported. The MD calculated MT of (Th,U)O2 and (Th,Pu)O2 MOX show good agreement with the ideal solidus line in the high thoria section of the phase diagram, and evidence for a minima is identified around 5 atom% of ThO2 in the phase diagram of (Th,Pu)O2 MOX.

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