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Rare-Earth Orthophosphates From Atomistic Simulations
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 atomi...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6456693/ https://www.ncbi.nlm.nih.gov/pubmed/31001521 http://dx.doi.org/10.3389/fchem.2019.00197 |
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author | Ji, Yaqi Kowalski, Piotr M. Kegler, Philip Huittinen, Nina Marks, Nigel A. Vinograd, Victor L. Arinicheva, Yulia Neumeier, Stefan Bosbach, Dirk |
author_facet | Ji, Yaqi Kowalski, Piotr M. Kegler, Philip Huittinen, Nina Marks, Nigel A. Vinograd, Victor L. Arinicheva, Yulia Neumeier, Stefan Bosbach, Dirk |
author_sort | Ji, Yaqi |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-6456693 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-64566932019-04-18 Rare-Earth Orthophosphates From Atomistic Simulations Ji, Yaqi Kowalski, Piotr M. Kegler, Philip Huittinen, Nina Marks, Nigel A. Vinograd, Victor L. Arinicheva, Yulia Neumeier, Stefan Bosbach, Dirk Front Chem Chemistry 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. Frontiers Media S.A. 2019-04-03 /pmc/articles/PMC6456693/ /pubmed/31001521 http://dx.doi.org/10.3389/fchem.2019.00197 Text en Copyright © 2019 Ji, Kowalski, Kegler, Huittinen, Marks, Vinograd, Arinicheva, Neumeier and Bosbach. http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Chemistry Ji, Yaqi Kowalski, Piotr M. Kegler, Philip Huittinen, Nina Marks, Nigel A. Vinograd, Victor L. Arinicheva, Yulia Neumeier, Stefan Bosbach, Dirk Rare-Earth Orthophosphates From Atomistic Simulations |
title | Rare-Earth Orthophosphates From Atomistic Simulations |
title_full | Rare-Earth Orthophosphates From Atomistic Simulations |
title_fullStr | Rare-Earth Orthophosphates From Atomistic Simulations |
title_full_unstemmed | Rare-Earth Orthophosphates From Atomistic Simulations |
title_short | Rare-Earth Orthophosphates From Atomistic Simulations |
title_sort | rare-earth orthophosphates from atomistic simulations |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6456693/ https://www.ncbi.nlm.nih.gov/pubmed/31001521 http://dx.doi.org/10.3389/fchem.2019.00197 |
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