Atomistic Simulations of Ceramic Materials Relevant for Nuclear Waste Management: Cases of Monazlte and Pyrochlore

Li, Y.; Kowalski, Piotr M.; Beridze, George; Blanca‐Romero, Ariadna; Ji, Yaqi; Vinograd, Victor L.; Gale, Julian D.; Bosbach, Dirk

doi:10.1002/9781119234531.ch15

Cited by 13 publications

(9 citation statements)

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“…The calculations of excess properties of cheralitetype CaThPO 4 were e reported by Li et al [190]. These effects were found to be much larger compared to directly substituted solid solutions, but consistent with the experimental studies of Konings et al [213].…”

Section: Bereitgestellt Von | Forschungszentrum Juelichsupporting

confidence: 85%

“…An important thermodynamic-driven aspect of the phosphates as potential nuclear waste form is the stability of monazite-and xenotime-type solid solutions against the formation of a miscibility gap with the related computational studies discussed in Section 6.1. Recently, molecular dynamics simulations of melting and radiation damage were conducted applying force-field methods using interaction potentials that are currently being developed for this class of materials [190][191][192]. This topic is briefly discussed in Section 6.2.…”

Section: Progress In Atomistic Modeling Of Actinide-bearing Phosphatementioning

confidence: 99%

“…Jolley et al [192] performed ab initio simulations of melting and thermal expansion of CePO 4 . Ji et al [191] and Li et al [190] computed threshold displacement energies (E d ) in LaPO 4 and found the E d values for La that are by a factor of Bereitgestellt von | Forschungszentrum Juelich Angemeldet Heruntergeladen am | 08.01.18 07:05 2 larger than the generic values usually assumed in the radiation damage simulations (e.g. SRIM code).…”

Section: Radiation Damage Effects In Phosphate Materialsmentioning

confidence: 99%

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New insights into phosphate based materials for the immobilisation of actinides

Neumeier

Arinicheva

et al. 2017

Radiochimica Acta

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This paper focuses on major phosphate-based ceramic materials relevant for the immobilisation of Pu, minor actinides, fission and activation products. Key points addressed include the recent progress regarding synthesis methods, the formation of solid solutions by structural incorporation of actinides or their non-radioactive surrogates and waste form fabrication by advanced sintering techniques. Particular attention is paid to the properties that govern the long-term stability of the waste forms under conditions relevant to geological disposal. The paper highlights the benefits gained from synergies of state-of-the-art experimental approaches and advanced atomistic modeling tools for addressing properties and stability of f-element-bearing phosphate materials. In conclusion, this article provides a perspective on the recent advancements in the understanding of phosphate based ceramics and their properties with respect to their application as nuclear waste forms.

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Section: Bereitgestellt Von | Forschungszentrum Juelichsupporting

confidence: 85%

Section: Progress In Atomistic Modeling Of Actinide-bearing Phosphatementioning

confidence: 99%

Section: Radiation Damage Effects In Phosphate Materialsmentioning

confidence: 99%

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New insights into phosphate based materials for the immobilisation of actinides

Neumeier

Arinicheva

et al. 2017

Radiochimica Acta

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“…However, a pure simulation driven research that aims at understanding the performance of pyrochlore as a nuclear waste form on the atomic scale has also been applied. The adequate and accurate computational methodology (see Section 2) substantially improved the DFT prediction of the temperature of order-disorder transitions and allowed for derivation of accurate maps of cation antisite and anion Frenkel pair defect formation energies [27,103] (Figure 9), which were recently shown to be the best match to the experimental values. [104] As shown in Figure 9, the obtained maps reveal a clear correlation between the oxygen Frenkel pair defect formation energies and the stability field of pyrochlore.…”

Section: Retention Of Radium Within the Repository Systemmentioning

confidence: 99%

Research for the Safe Management of Nuclear Waste at Forschungszentrum Jülich: Materials Chemistry and Solid Solution Aspects

et al. 2020

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“…Monazite became a topic of atomistic simulations effort in the last decade. Computational studies have been used to deliver information on: the structural (Rustad, 2012; Feng et al, 2013; Blanca-Romero et al, 2014; Beridze et al, 2016; Huittinen et al, 2017), the elastic (Wang et al, 2005; Feng et al, 2013; Ali et al, 2016; Kowalski and Li, 2016; Ji et al, 2017a; Kowalski et al, 2017b), the thermodynamic (Mogilevsky, 2007; Feng et al, 2013; Li et al, 2014; Kowalski et al, 2015, 2016; Ji et al, 2017b; Neumeier et al, 2017b; Eremin et al, 2019), the thermochemical (Rustad, 2012; Beridze et al, 2016), the radiation damage resistance (Kowalski et al, 2016; Li et al, 2016; Ji et al, 2017c; Jolley et al, 2017) parameters, the electronic structure (Blanca-Romero et al, 2014; Kowalski et al, 2017a) as well as high-pressure behavior (López-Solano et al, 2010; Stavrou et al, 2012; Ali et al, 2016; Shein and Shalaeva, 2016; Gomis et al, 2017). There is a steadily increasing relevant simulation effort with most of the papers published just recently.…”

Section: Introductionmentioning

confidence: 99%

Rare-Earth Orthophosphates From Atomistic Simulations

Kowalski

Kegler

et al. 2019

Front. Chem.

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Lanthanide phosphates ( LnPO 4 ) are considered as a potential nuclear waste form for immobilization of Pu and minor actinides (Np, Am, and Cm). In that respect, in the recent years we have applied advanced atomistic simulation methods to investigate various properties of these materials on the atomic scale. In particular, we computed several structural, thermochemical, thermodynamic and radiation damage related parameters. From a theoretical point of view, these materials turn out to be excellent systems for testing quantum mechanics-based computational methods for strongly correlated electronic systems. On the other hand, by conducting joint atomistic modeling and experimental research, we have been able to obtain enhanced understanding of the properties of lanthanide phosphates. Here we discuss joint initiatives directed at understanding the thermodynamically driven long-term performance of these materials, including long-term stability of solid solutions with actinides and studies of structural incorporation of f elements into these materials. In particular, we discuss the maximum load of Pu into the lanthanide-phosphate monazites. We also address the importance of our results for applications of lanthanide-phosphates beyond nuclear waste applications, in particular the monazite-xenotime systems in geothermometry. For this we have derived a state-of-the-art model of monazite-xenotime solubilities. Last but not least, we discuss the advantage of usage of atomistic simulations and the modern computational facilities for understanding of behavior of nuclear waste-related materials.

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Atomistic Simulations of Ceramic Materials Relevant for Nuclear Waste Management: Cases of Monazlte and Pyrochlore

Cited by 13 publications

References 40 publications

New insights into phosphate based materials for the immobilisation of actinides

New insights into phosphate based materials for the immobilisation of actinides

Research for the Safe Management of Nuclear Waste at Forschungszentrum Jülich: Materials Chemistry and Solid Solution Aspects

Rare-Earth Orthophosphates From Atomistic Simulations

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