First principle investigation of Cr doping effect on the stability of NiFe2O4
NiFe2O4 is a key component of CRUD (corrosion-related undesirable deposits) that may severely degrade the safety and efficiency of nuclear power systems. Recent experimental studies showed that Cr impurity may affect the formation and growth of NiFe2O4-rich deposit on Cr-coated nuclear fuel, demonst...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2025-01-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0234286 |
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| author | Tianhao Rui Yulin Lan Congyi Li Haibin Zhang Xiaojing Liu |
| author_facet | Tianhao Rui Yulin Lan Congyi Li Haibin Zhang Xiaojing Liu |
| author_sort | Tianhao Rui |
| collection | DOAJ |
| description | NiFe2O4 is a key component of CRUD (corrosion-related undesirable deposits) that may severely degrade the safety and efficiency of nuclear power systems. Recent experimental studies showed that Cr impurity may affect the formation and growth of NiFe2O4-rich deposit on Cr-coated nuclear fuel, demonstrating a promising solution to inhibit the growth of CRUD. However, little theoretical study has been dedicated to revealing the effect of impurity on the formation and growth of NiFe2O4, especially Cr. In this work, density functional theory was utilized to compute the effect of Cr doping on electronic structures of NiFe2O4. The calculation results suggested that the effect of Cr impurity on NiFe2O4 structural stability is site-dependent and provides theoretical evidence that explains the experimental observation of suppressed NiFe2O4-rich CRUD growth on Cr-coated nuclear fuel. We believe that lattice mismatch induced by Cr doping may lead to stress and dislocations, which suppressed further growth of NiFe2O4. Subsequently, the diffusion of Cr facilitates the smooth growth of the interface, suggesting that the diffusion of Cr may be a crucial factor influencing the growth rate of CRUD. |
| format | Article |
| id | doaj-art-7a7a69403ae34f809696004a05e26741 |
| institution | Kabale University |
| issn | 2158-3226 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj-art-7a7a69403ae34f809696004a05e267412025-02-03T16:40:41ZengAIP Publishing LLCAIP Advances2158-32262025-01-01151015006015006-910.1063/5.0234286First principle investigation of Cr doping effect on the stability of NiFe2O4Tianhao Rui0Yulin Lan1Congyi Li2Haibin Zhang3Xiaojing Liu4College of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaGlobal Institute of Future Technology, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaNiFe2O4 is a key component of CRUD (corrosion-related undesirable deposits) that may severely degrade the safety and efficiency of nuclear power systems. Recent experimental studies showed that Cr impurity may affect the formation and growth of NiFe2O4-rich deposit on Cr-coated nuclear fuel, demonstrating a promising solution to inhibit the growth of CRUD. However, little theoretical study has been dedicated to revealing the effect of impurity on the formation and growth of NiFe2O4, especially Cr. In this work, density functional theory was utilized to compute the effect of Cr doping on electronic structures of NiFe2O4. The calculation results suggested that the effect of Cr impurity on NiFe2O4 structural stability is site-dependent and provides theoretical evidence that explains the experimental observation of suppressed NiFe2O4-rich CRUD growth on Cr-coated nuclear fuel. We believe that lattice mismatch induced by Cr doping may lead to stress and dislocations, which suppressed further growth of NiFe2O4. Subsequently, the diffusion of Cr facilitates the smooth growth of the interface, suggesting that the diffusion of Cr may be a crucial factor influencing the growth rate of CRUD.http://dx.doi.org/10.1063/5.0234286 |
| spellingShingle | Tianhao Rui Yulin Lan Congyi Li Haibin Zhang Xiaojing Liu First principle investigation of Cr doping effect on the stability of NiFe2O4 AIP Advances |
| title | First principle investigation of Cr doping effect on the stability of NiFe2O4 |
| title_full | First principle investigation of Cr doping effect on the stability of NiFe2O4 |
| title_fullStr | First principle investigation of Cr doping effect on the stability of NiFe2O4 |
| title_full_unstemmed | First principle investigation of Cr doping effect on the stability of NiFe2O4 |
| title_short | First principle investigation of Cr doping effect on the stability of NiFe2O4 |
| title_sort | first principle investigation of cr doping effect on the stability of nife2o4 |
| url | http://dx.doi.org/10.1063/5.0234286 |
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