Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study
By means of ab initio molecular dynamics (AIMD), we have evidenced the formation of the localized Nb clusters in the U-Nb liquid alloys even with the very low Nb concentrations. These localized Nb clusters are characterized, qualitatively and quantitatively, in terms of the pair correlation function...
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| Format: | Article |
| Language: | English |
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Elsevier
2021-03-01
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| Series: | Nuclear Materials and Energy |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179121000132 |
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| author | Yongpeng Shi Mingfeng Liu Jiantao Wang Hui Ma Ronghan Li Yun Chen Wenlin Mo Dianzhong Li Bin Bai Xiaolin Wang Tao Fa Xing-Qiu Chen |
| author_facet | Yongpeng Shi Mingfeng Liu Jiantao Wang Hui Ma Ronghan Li Yun Chen Wenlin Mo Dianzhong Li Bin Bai Xiaolin Wang Tao Fa Xing-Qiu Chen |
| author_sort | Yongpeng Shi |
| collection | DOAJ |
| description | By means of ab initio molecular dynamics (AIMD), we have evidenced the formation of the localized Nb clusters in the U-Nb liquid alloys even with the very low Nb concentrations. These localized Nb clusters are characterized, qualitatively and quantitatively, in terms of the pair correlation function, structure factor, coordination number and chemical short-range order parameters. The existence of the first highest peaks of the partial Nb-Nb pairs in both their pair correlation functions and structure factors reveals that the Nb atoms prefer to accumulate themselves together to form various localized clusters with three typical Nb networks of Nb2 dimers, opening chains (Nb3 or Nb4 chains) and closed triangles (Nb3 triangles) in the U-Nb liquid alloys. These Nb-Nb affinitive facts are further supported by the derived negative Nb-Nb chemical short-range order parameters. In contrast, both U-U and U-Nb interactions in these liquid alloys are further revealed to have the nearly zero, or positive, chemical short-range order parameters, corresponding to a relatively weak U-U, or repulsive U-Nb, interactions in the U-Nb liquid alloys. |
| first_indexed | 2024-12-17T06:23:26Z |
| format | Article |
| id | doaj.art-fa47e15290cf484db0b0cf34313f65cd |
| institution | Directory Open Access Journal |
| issn | 2352-1791 |
| language | English |
| last_indexed | 2024-12-17T06:23:26Z |
| publishDate | 2021-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nuclear Materials and Energy |
| spelling | doaj.art-fa47e15290cf484db0b0cf34313f65cd2022-12-21T22:00:21ZengElsevierNuclear Materials and Energy2352-17912021-03-0126100915Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics studyYongpeng Shi0Mingfeng Liu1Jiantao Wang2Hui Ma3Ronghan Li4Yun Chen5Wenlin Mo6Dianzhong Li7Bin Bai8Xiaolin Wang9Tao Fa10Xing-Qiu Chen11Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, Liaoning, China; School of Materials Science and Engineering, University of Science and Technology of China, 110016 Shenyang, Liaoning, ChinaShenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, Liaoning, China; School of Materials Science and Engineering, University of Science and Technology of China, 110016 Shenyang, Liaoning, ChinaShenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, Liaoning, China; School of Materials Science and Engineering, University of Science and Technology of China, 110016 Shenyang, Liaoning, ChinaShenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, Liaoning, ChinaShenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, Liaoning, ChinaShenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, Liaoning, ChinaInstitute of Materials, China Academy of Engineering Physics, 621907 Jiangyou, Sichuan, ChinaShenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, Liaoning, ChinaInstitute of Materials, China Academy of Engineering Physics, 621907 Jiangyou, Sichuan, ChinaInstitute of Materials, China Academy of Engineering Physics, 621907 Jiangyou, Sichuan, ChinaInstitute of Materials, China Academy of Engineering Physics, 621907 Jiangyou, Sichuan, China; Corresponding authors.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, Liaoning, China; Corresponding authors.By means of ab initio molecular dynamics (AIMD), we have evidenced the formation of the localized Nb clusters in the U-Nb liquid alloys even with the very low Nb concentrations. These localized Nb clusters are characterized, qualitatively and quantitatively, in terms of the pair correlation function, structure factor, coordination number and chemical short-range order parameters. The existence of the first highest peaks of the partial Nb-Nb pairs in both their pair correlation functions and structure factors reveals that the Nb atoms prefer to accumulate themselves together to form various localized clusters with three typical Nb networks of Nb2 dimers, opening chains (Nb3 or Nb4 chains) and closed triangles (Nb3 triangles) in the U-Nb liquid alloys. These Nb-Nb affinitive facts are further supported by the derived negative Nb-Nb chemical short-range order parameters. In contrast, both U-U and U-Nb interactions in these liquid alloys are further revealed to have the nearly zero, or positive, chemical short-range order parameters, corresponding to a relatively weak U-U, or repulsive U-Nb, interactions in the U-Nb liquid alloys.http://www.sciencedirect.com/science/article/pii/S2352179121000132U-Nb liquid alloys at high temperaturesLocalized Nb clustersAb initio molecular dynamics |
| spellingShingle | Yongpeng Shi Mingfeng Liu Jiantao Wang Hui Ma Ronghan Li Yun Chen Wenlin Mo Dianzhong Li Bin Bai Xiaolin Wang Tao Fa Xing-Qiu Chen Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study Nuclear Materials and Energy U-Nb liquid alloys at high temperatures Localized Nb clusters Ab initio molecular dynamics |
| title | Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study |
| title_full | Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study |
| title_fullStr | Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study |
| title_full_unstemmed | Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study |
| title_short | Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study |
| title_sort | localized nb clusters in u nb liquid alloys an ab initio molecular dynamics study |
| topic | U-Nb liquid alloys at high temperatures Localized Nb clusters Ab initio molecular dynamics |
| url | http://www.sciencedirect.com/science/article/pii/S2352179121000132 |
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