Retention and diffusion of transmutation H and He atoms in Be12Ti: first-principles calculations
文献类型：期刊论文
| 作者 | Zhu, Xiaolu1,2; Wang, Canglong2; Liu, Jiajia1,2; Zhang, Xingming3; Deng, Huiqiu4; Duan, Wenshan1; Yang, Lei2
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| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2018 |
| 卷号 | 8页码:35735-35743 |
| ISSN号 | 2046-2069 |
| DOI | 10.1039/c8ra06768f |
| 英文摘要 | The beryllide Be12Ti is considered to be the most promising candidate material for advanced plasma facing materials in future fusion reactors because of its excellent performance. In this work, first-principles calculations were conducted to gain insight into the retention and diffusion behavior of transmutation H and He atoms in Be12Ti. The solution energy and migration energy of single impurity H/He atoms were computed to study the behavior of their retention and diffusion. Among seven stable interstitial sites, H atoms preferentially occupy the octahedral interstitial site, I-oct, whereas He atoms preferentially occupy the dodecahedral interstitial site, I-dode. The solubility of H is much higher than that of He in Be12Ti. When monovacancy is generated, H atoms preferentially stay in the vicinity of Be1 vacancies, while He atoms tend to reside in the center of Ti vacancies. The migration energy barrier of a single He atom between first near-neighbor I-dode sites is 0.35eV. For H atoms, the migration energy barrier from I-dode to I-tetra2 is 0.45 eV. The barrier along the paths I-tri1-I-dode-I-tri1 is 0.38 eV. When a Be3 vacancy is introduced as the neighbour of I-tri1, the migration energy barrier increases to 0.77 eV. These results indicate that vacancies can trap impurity atoms and may act as seeds for bubble formation. |
| WOS关键词 | AUGMENTED-WAVE METHOD ; NEUTRON MULTIPLIERS ; ELECTRON-GAS ; HYDROGEN ; BERYLLIUM ; METALS ; ENERGY ; PRESSURE ; BLANKET ; POINTS |
| 资助项目 | National Natural Science Foundation of China[11747306] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000448348900049 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.186/handle/113462/64409]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, Canglong; Duan, Wenshan |
| 作者单位 | 1.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China 2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China 3.Hunan Agr Univ, Coll Sci, Changsha 410128, Hunan, Peoples R China 4.Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, Xiaolu,Wang, Canglong,Liu, Jiajia,et al. Retention and diffusion of transmutation H and He atoms in Be12Ti: first-principles calculations[J]. RSC ADVANCES,2018,8:35735-35743. |
| APA | Zhu, Xiaolu.,Wang, Canglong.,Liu, Jiajia.,Zhang, Xingming.,Deng, Huiqiu.,...&Yang, Lei.(2018).Retention and diffusion of transmutation H and He atoms in Be12Ti: first-principles calculations.RSC ADVANCES,8,35735-35743. |
| MLA | Zhu, Xiaolu,et al."Retention and diffusion of transmutation H and He atoms in Be12Ti: first-principles calculations".RSC ADVANCES 8(2018):35735-35743. |
入库方式： OAI收割
来源：近代物理研究所
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