First-principles study of beryllium thermodynamics and clustering mechanism in molybdenum: Effects of vacancies and self-interstitial atoms
The clustering behavior of beryllium (Be) following plasma irradiation is of particular significance for molybdenum (Mo) in future fusion devices. Using first-principles calculations combined with thermodynamic models, the optimal configuration for Be clustering in Mo has been clearly determined, wi...
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Elsevier
2025-06-01
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| Series: | Nuclear Materials and Energy |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179125000900 |
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| author | Aoyu Mo Haijun Li Fuquan Guo Xiaowei Ma Yunshan Xiong Peng Shao Bo Li Kun Jie Yang Yue-Lin Liu Quan-Fu Han |
| author_facet | Aoyu Mo Haijun Li Fuquan Guo Xiaowei Ma Yunshan Xiong Peng Shao Bo Li Kun Jie Yang Yue-Lin Liu Quan-Fu Han |
| author_sort | Aoyu Mo |
| collection | DOAJ |
| description | The clustering behavior of beryllium (Be) following plasma irradiation is of particular significance for molybdenum (Mo) in future fusion devices. Using first-principles calculations combined with thermodynamic models, the optimal configuration for Be clustering in Mo has been clearly determined, with a particular focus on the effects of vacancies and self-interstitials (SIAs). As the initial form of nucleation, the physical origin of Be-Be pair binding energy in Mo has been shown to be primarily dominated by the charge density at their location. Based on all of our computational results, a potential clustering mechanism for the formation of Be-rich regions in Mo is proposed: Be atoms first aggregate at interstitial sites, forming Ben clusters. When the number of Be atoms reaches six, they form an approximately “octahedral” structure, displacing a central Mo atom and generating a Be6V cluster and an SIA. They act as nucleation sites that continue to attract more Be atoms, growing into larger BenV and Ben-SIA clusters. As the Ben-SIA clusters expand, excess Be atoms displace more Mo atoms, creating additional SIAs and vacancies and further propagating the formation of Ben-SIA and BenV clusters. This cascading process ultimately results in the development of Be-rich regions within Mo. Our results provide significant data support for advancing Mo as a primary mirror material and also offer valuable theoretical insights into the aggregation behavior of impurities in metals under irradiation conditions. |
| format | Article |
| id | doaj-art-3e11a5bfaaa84445bd357ab73c69ceea |
| institution | DOAJ |
| issn | 2352-1791 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nuclear Materials and Energy |
| spelling | doaj-art-3e11a5bfaaa84445bd357ab73c69ceea2025-08-20T03:07:11ZengElsevierNuclear Materials and Energy2352-17912025-06-014310194810.1016/j.nme.2025.101948First-principles study of beryllium thermodynamics and clustering mechanism in molybdenum: Effects of vacancies and self-interstitial atomsAoyu Mo0Haijun Li1Fuquan Guo2Xiaowei Ma3Yunshan Xiong4Peng Shao5Bo Li6Kun Jie Yang7Yue-Lin Liu8Quan-Fu Han9College of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, ChinaCollege of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, ChinaCollege of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, ChinaCollege of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, ChinaCollege of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, ChinaCollege of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, ChinaCollege of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, ChinaCollege of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, China; Corresponding authors.College of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, China; Corresponding authors.College of Nuclear Equipment and Nuclear Engineering, Yantai University, Yantai 264005 Shandong, China; Shandong Key Laboratory of Special Metallic Materials for Nuclear Equipment, Yantai University, Yantai 264005 Shandong, China; Yantai Key Laboratory of Advanced Nuclear Energy Materials and Irradiation Technology, Yantai University, Yantai 264005 Shandong, China; Corresponding authors.The clustering behavior of beryllium (Be) following plasma irradiation is of particular significance for molybdenum (Mo) in future fusion devices. Using first-principles calculations combined with thermodynamic models, the optimal configuration for Be clustering in Mo has been clearly determined, with a particular focus on the effects of vacancies and self-interstitials (SIAs). As the initial form of nucleation, the physical origin of Be-Be pair binding energy in Mo has been shown to be primarily dominated by the charge density at their location. Based on all of our computational results, a potential clustering mechanism for the formation of Be-rich regions in Mo is proposed: Be atoms first aggregate at interstitial sites, forming Ben clusters. When the number of Be atoms reaches six, they form an approximately “octahedral” structure, displacing a central Mo atom and generating a Be6V cluster and an SIA. They act as nucleation sites that continue to attract more Be atoms, growing into larger BenV and Ben-SIA clusters. As the Ben-SIA clusters expand, excess Be atoms displace more Mo atoms, creating additional SIAs and vacancies and further propagating the formation of Ben-SIA and BenV clusters. This cascading process ultimately results in the development of Be-rich regions within Mo. Our results provide significant data support for advancing Mo as a primary mirror material and also offer valuable theoretical insights into the aggregation behavior of impurities in metals under irradiation conditions.http://www.sciencedirect.com/science/article/pii/S2352179125000900MolybdenumBerylliumVacancySelf-interstitial atomFirst-principles calculations |
| spellingShingle | Aoyu Mo Haijun Li Fuquan Guo Xiaowei Ma Yunshan Xiong Peng Shao Bo Li Kun Jie Yang Yue-Lin Liu Quan-Fu Han First-principles study of beryllium thermodynamics and clustering mechanism in molybdenum: Effects of vacancies and self-interstitial atoms Nuclear Materials and Energy Molybdenum Beryllium Vacancy Self-interstitial atom First-principles calculations |
| title | First-principles study of beryllium thermodynamics and clustering mechanism in molybdenum: Effects of vacancies and self-interstitial atoms |
| title_full | First-principles study of beryllium thermodynamics and clustering mechanism in molybdenum: Effects of vacancies and self-interstitial atoms |
| title_fullStr | First-principles study of beryllium thermodynamics and clustering mechanism in molybdenum: Effects of vacancies and self-interstitial atoms |
| title_full_unstemmed | First-principles study of beryllium thermodynamics and clustering mechanism in molybdenum: Effects of vacancies and self-interstitial atoms |
| title_short | First-principles study of beryllium thermodynamics and clustering mechanism in molybdenum: Effects of vacancies and self-interstitial atoms |
| title_sort | first principles study of beryllium thermodynamics and clustering mechanism in molybdenum effects of vacancies and self interstitial atoms |
| topic | Molybdenum Beryllium Vacancy Self-interstitial atom First-principles calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2352179125000900 |
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