Calculation and Analysis of Thermal Scattering Law of Zirconium Hydride Based on First-principles Calculation
Phonon density of states (DOS) is the basic input parameter to calculate the thermal scattering law data. Different concentrations of hydrogen in zirconium hydride (ZrHx) lead to various lattice structures, and then affect the phonon DOS. In the world, the parameterized mathematical formula of phon...
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| Format: | Article |
| Language: | English |
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Editorial Board of Atomic Energy Science and Technology
2022-01-01
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| Series: | Yuanzineng kexue jishu |
| Online Access: | https://www.aest.org.cn/CN/10.7538/yzk.2021.youxian.0273 |
| _version_ | 1811216776510308352 |
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| author | ZU Tiejun;TANG Yongqiang;CAO Liangzhi;WU Hongchun |
| author_facet | ZU Tiejun;TANG Yongqiang;CAO Liangzhi;WU Hongchun |
| author_sort | ZU Tiejun;TANG Yongqiang;CAO Liangzhi;WU Hongchun |
| collection | DOAJ |
| description | Phonon density of states (DOS) is the basic input parameter to calculate the thermal scattering law data. Different concentrations of hydrogen in zirconium hydride (ZrHx) lead to various lattice structures, and then affect the phonon DOS. In the world, the parameterized mathematical formula of phonon DOS is usually obtained by fitting the experimental results, which cannot reflect the real lacttice structure of ZrHx. In this paper, the first-principles calculation was used to obtain the phonon DOS based on the lattice structures of δ-ZrH1.5 and ε-ZrH2. The impacts of the phonon DOS obtained by different methods on thermal scattering cross sections, and further the reactivity of several TRIGA reactors containing ZrHx were investigated. The numerical results show that, compared with the phonon DOS used in ENDF/B-Ⅷ.0 and JEFF-3.3 evaluated nuclear data files, more accurate scattering cross sections and the neutronics results of TRIGA reactors can be obtained by the first-principles calculated phonon DOS. |
| first_indexed | 2024-04-12T06:45:04Z |
| format | Article |
| id | doaj.art-b3cf99676fbf417d951cfa0af664c669 |
| institution | Directory Open Access Journal |
| issn | 1000-6931 |
| language | English |
| last_indexed | 2024-04-12T06:45:04Z |
| publishDate | 2022-01-01 |
| publisher | Editorial Board of Atomic Energy Science and Technology |
| record_format | Article |
| series | Yuanzineng kexue jishu |
| spelling | doaj.art-b3cf99676fbf417d951cfa0af664c6692022-12-22T03:43:37ZengEditorial Board of Atomic Energy Science and TechnologyYuanzineng kexue jishu1000-69312022-01-01561106112Calculation and Analysis of Thermal Scattering Law of Zirconium Hydride Based on First-principles CalculationZU Tiejun;TANG Yongqiang;CAO Liangzhi;WU Hongchun 0School of Nuclear Science and Technology, Xi’an Jiaotong University, Xi’an 710049, China Phonon density of states (DOS) is the basic input parameter to calculate the thermal scattering law data. Different concentrations of hydrogen in zirconium hydride (ZrHx) lead to various lattice structures, and then affect the phonon DOS. In the world, the parameterized mathematical formula of phonon DOS is usually obtained by fitting the experimental results, which cannot reflect the real lacttice structure of ZrHx. In this paper, the first-principles calculation was used to obtain the phonon DOS based on the lattice structures of δ-ZrH1.5 and ε-ZrH2. The impacts of the phonon DOS obtained by different methods on thermal scattering cross sections, and further the reactivity of several TRIGA reactors containing ZrHx were investigated. The numerical results show that, compared with the phonon DOS used in ENDF/B-Ⅷ.0 and JEFF-3.3 evaluated nuclear data files, more accurate scattering cross sections and the neutronics results of TRIGA reactors can be obtained by the first-principles calculated phonon DOS.https://www.aest.org.cn/CN/10.7538/yzk.2021.youxian.0273 |
| spellingShingle | ZU Tiejun;TANG Yongqiang;CAO Liangzhi;WU Hongchun Calculation and Analysis of Thermal Scattering Law of Zirconium Hydride Based on First-principles Calculation Yuanzineng kexue jishu |
| title | Calculation and Analysis of Thermal Scattering Law of Zirconium Hydride Based on First-principles Calculation |
| title_full | Calculation and Analysis of Thermal Scattering Law of Zirconium Hydride Based on First-principles Calculation |
| title_fullStr | Calculation and Analysis of Thermal Scattering Law of Zirconium Hydride Based on First-principles Calculation |
| title_full_unstemmed | Calculation and Analysis of Thermal Scattering Law of Zirconium Hydride Based on First-principles Calculation |
| title_short | Calculation and Analysis of Thermal Scattering Law of Zirconium Hydride Based on First-principles Calculation |
| title_sort | calculation and analysis of thermal scattering law of zirconium hydride based on first principles calculation |
| url | https://www.aest.org.cn/CN/10.7538/yzk.2021.youxian.0273 |
| work_keys_str_mv | AT zutiejuntangyongqiangcaoliangzhiwuhongchun calculationandanalysisofthermalscatteringlawofzirconiumhydridebasedonfirstprinciplescalculation |