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First-principles calculations and experiments for Ce4+ effects on structure and chemical stabilities of Zr1-xCexSiO4.

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Title: First-principles calculations and experiments for Ce4+ effects on structure and chemical stabilities of Zr1-xCexSiO4.
Authors: Li, Shuyang1, Yang, Xiaoyong1, Liu, Jian1, Zhao, Xiaofeng1, Hussain, Shahid2, Ding, Yi1, Yi, Yong1, Duan, Tao1 duant@ustc.edu.cn
Source: Journal of Nuclear Materials. Feb2019, Vol. 514, p276-283. 8p.
Subjects: Chemical bonds, Impurity-dislocation interactions, Structural stability, Chemical stability, Actinide elements
Abstract: Abstract Using Ce atom as the surrogate for tetravalence actinides, the structure stability, chemical bonding and solubility of Zr 1- x Ce x SiO 4 have been investigated by combing first principles calculations and static leach test (MCC-1) experimentally to understand the effect of actinides on stability of ZrSiO 4. The structural analysis indicates that the high symmetry of [CeO 8 ] polyhedron could well maintain the structural stability of Zr 1- x Ce x SiO 4. However, due to the longer and weaker Ce O bond than Zr O bond, LR Ce is slightly higher than LR Zr. Besides, the LR Zr and LR Ce are highest in acid leaching solution, followed in alkaline leaching solution and deionized water system. Worth noted, the negative solution energy of −22.254 eV indicates the pre-existing Zr vacancy is energetically favorite to accommodate actinides surrogate Ce impurities or quadrivalent actinides with slight structural deformation, showing the strong structural and chemical stabilities of ZrSiO 4. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Nuclear Materials is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 133824932
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  Data: First-principles calculations and experiments for Ce4+ effects on structure and chemical stabilities of Zr1-xCexSiO4.
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  Data: <searchLink fieldCode="AR" term="%22Li%2C+Shuyang%22">Li, Shuyang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yang%2C+Xiaoyong%22">Yang, Xiaoyong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Liu%2C+Jian%22">Liu, Jian</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhao%2C+Xiaofeng%22">Zhao, Xiaofeng</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Hussain%2C+Shahid%22">Hussain, Shahid</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Ding%2C+Yi%22">Ding, Yi</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yi%2C+Yong%22">Yi, Yong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Duan%2C+Tao%22">Duan, Tao</searchLink><relatesTo>1</relatesTo><i> duant@ustc.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Nuclear+Materials%22">Journal of Nuclear Materials</searchLink>. Feb2019, Vol. 514, p276-283. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Chemical+bonds%22">Chemical bonds</searchLink><br /><searchLink fieldCode="DE" term="%22Impurity-dislocation+interactions%22">Impurity-dislocation interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Structural+stability%22">Structural stability</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+stability%22">Chemical stability</searchLink><br /><searchLink fieldCode="DE" term="%22Actinide+elements%22">Actinide elements</searchLink>
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  Label: Abstract
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  Data: Abstract Using Ce atom as the surrogate for tetravalence actinides, the structure stability, chemical bonding and solubility of Zr 1- x Ce x SiO 4 have been investigated by combing first principles calculations and static leach test (MCC-1) experimentally to understand the effect of actinides on stability of ZrSiO 4. The structural analysis indicates that the high symmetry of [CeO 8 ] polyhedron could well maintain the structural stability of Zr 1- x Ce x SiO 4. However, due to the longer and weaker Ce O bond than Zr O bond, LR Ce is slightly higher than LR Zr. Besides, the LR Zr and LR Ce are highest in acid leaching solution, followed in alkaline leaching solution and deionized water system. Worth noted, the negative solution energy of −22.254 eV indicates the pre-existing Zr vacancy is energetically favorite to accommodate actinides surrogate Ce impurities or quadrivalent actinides with slight structural deformation, showing the strong structural and chemical stabilities of ZrSiO 4. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Nuclear Materials is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jnucmat.2018.12.014
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      – Code: eng
        Text: English
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        PageCount: 8
        StartPage: 276
    Subjects:
      – SubjectFull: Chemical bonds
        Type: general
      – SubjectFull: Impurity-dislocation interactions
        Type: general
      – SubjectFull: Structural stability
        Type: general
      – SubjectFull: Chemical stability
        Type: general
      – SubjectFull: Actinide elements
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      – TitleFull: First-principles calculations and experiments for Ce4+ effects on structure and chemical stabilities of Zr1-xCexSiO4.
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            NameFull: Li, Shuyang
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              Text: Feb2019
              Type: published
              Y: 2019
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              Value: 514
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