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Author Correction: Self-assembled poly-catenanes from supramolecular toroidal building blocks

Datta, Sougata; Kato, Yasuki; Higashiharaguchi, Seiya; Aratsu, Keisuke; Isobe, Atsushi; Saito, Takuho; Prabhu, Deepak D.; Kitamoto, Yuichi; Hollamby, Martin J.; Smith, Andrew J.; Dalgliesh, Robert; Mahmoudi, Najet; Pesce, Luca; Perego, Claudio; Pavan, Giovanni M.; Yagai, Shiki


Sougata Datta

Yasuki Kato

Seiya Higashiharaguchi

Keisuke Aratsu

Atsushi Isobe

Takuho Saito

Deepak D. Prabhu

Yuichi Kitamoto

Andrew J. Smith

Robert Dalgliesh

Najet Mahmoudi

Luca Pesce

Claudio Perego

Giovanni M. Pavan

Shiki Yagai


Atomistic computer simulations were performed for the actinide oxides (UO2, PuO2 and MOX) in the temperature range 300 K-2000 K, in order to elucidate the physical and defect properties of these nuclear fuel materials. Parameterised cation-anion Buckingham potentials, coupled to a standard Coulomb function, were used to describe the short range and long range interatomic interactions respectively. Mott-Littleton methodology was employed for accurate defect modelling and to calculate intrinsic defect formation energies. This paper summarises the key findings of a bulk study into these materials and extends this briefly to consider surface effects and morphologies. In addition to highlighting the thermodynamic stability of aggregated defects over isolated point defects, it is shown that the empirical potentials themselves are thermally stable beyond the standard centreline temperatures experienced within a Light Water Reactor (LWR). Finally, minimum energy pathways (MEP) for oxygen migration in UO2 have been investigated, indicating that at least one of the mechanisms, the <110> vacancy migration, is non-linear. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

Journal Article Type Article
Acceptance Date Nov 23, 2012
Online Publication Date Sep 12, 2020
Publication Date Oct 1, 2020
Deposit Date Jun 14, 2023
Journal Nature
Print ISSN 0028-0836
Electronic ISSN 1476-4687
Publisher Nature Publishing Group
Peer Reviewed Peer Reviewed
Volume 586
Issue 7827
Pages E6-E6
Keywords Multidisciplinary
Additional Information First Online: 12 September 2020; Free to read: This content has been made available to all.