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Exploring the relat...
Exploring the relationship between Ln leaching and Ln-O binding energy in monazite (Nd, Sm, Eu)
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- Zhao, Xiaofeng (författare)
- Uppsala universitet,Materialteori,Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Mianyang 621010, Sichuan, Peoples R China.;Southwest Univ Sci & Technol, Sch Mat Sci & Engn, Mianyang, Sichuan, Peoples R China.,Condensed Matter Theory Group
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- Li, Yuxiang (författare)
- Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Mianyang 621010, Sichuan, Peoples R China.;Southwest Univ Sci & Technol, Sch Mat Sci & Engn, Mianyang, Sichuan, Peoples R China.
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- Teng, Yuancheng (författare)
- Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Mianyang 621010, Sichuan, Peoples R China.;Southwest Univ Sci & Technol, Sch Mat Sci & Engn, Mianyang, Sichuan, Peoples R China.
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- Liu, Hang (författare)
- Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Mianyang 621010, Sichuan, Peoples R China.
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- Zheng, Xiayu (författare)
- Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Mianyang 621010, Sichuan, Peoples R China.
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- He, Hongni (författare)
- Henan Univ, Sch Comp & Informat Engn, Kaifeng, Peoples R China.
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- Wang, Shanlin (författare)
- Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Mianyang 621010, Sichuan, Peoples R China.;Southwest Univ Sci & Technol, Sch Mat Sci & Engn, Mianyang, Sichuan, Peoples R China.
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori,Condensed Matter Theory Group
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(creator_code:org_t)
- 2021-09-06
- 2022
- Engelska.
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Ingår i: Journal of The American Ceramic Society. - : John Wiley & Sons. - 0002-7820 .- 1551-2916. ; 105:1, s. 553-563
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Understanding the chemical durability of waste forms is important for the long-term deep geological disposal of actinides. However, in-depth investigations on the leaching mechanism of monazite ceramic waste forms remain to be poorly understand. Inspired by the degradation process of Ce-monazite controlled by the fracture of Ce-O bond of (010) surface under the action of permeable water molecules, the relationship between Ln leaching and Ln-O binding energy in LnPO(4) (Ln = Nd, Sm, Eu) monazites is investigated by combining dissolution experiments and first-principles calculations. The dissolution experiments are performed in 0.001 mol/L HCl solutions at 363 K. Before and after leaching, the phase compositions of specimens are carefully investigated by refined XRD and GIXRD, and the results confirm that the dissolved phases in contact with the leachate are LnPO(4) monazite. Some specific issues are discussed in detail by first-principles calculations, such as the bond length, charge transfer, electron localization function, and chemical bond properties. Moreover, the boundary conditions of crystal-growing of LnPO(4) monazite are investigated to define the chemical potential that is used to calculate the defect formation energy (Ef) of Ln vacancy in (010) surface. Importantly, the Ef results show the difficulty order of forming a vacancy defect of Ln on (010) surface is Eu > Sm > Nd, which is consistent with the leaching stability of Ln in LnPO(4) (Ln = Nd, Sm, Eu) monazite.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Nyckelord
- binding energy
- first-principles calculations
- leaching
- LnPO4 (Ln = Nd
- Sm
- Eu)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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