First-principles investigation of grain boundary morphology effects on helium solutions in tungsten
文献类型：期刊论文
| 作者 | Gao, Xing1; Wang, Dong1,2; He, Wen-Hao1,2; Wang, Zhi-Guang1 ; Pang, Li-Long1; Cui, Ming-Huan1; Gao, Ning1
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2018-06-01 |
| 卷号 | 148页码:224-230 |
| 关键词 | First-principles Grain boundary Helium solution energy Tungsten |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2018.02.044 |
| 英文摘要 | Helium solutions at eight symmetric tilt grain boundaries (GBs) in tungsten (W) have been investigated through first-principles calculations. The GBs are constructed by the coincidence site lattice (CSL) model and all interstitial sites at GBs are identified with convex deltahedra. For each GB, helium atom prefers to dissolve in interstitial sites with the lowest charge density. Interactions between the helium atom and the GBs atoms are rather localized for all eight GBs studied here, and the helium solution explicitly relates to the local environment of the interstitial site. It is found out that the helium solution energies decrease as the Voronoi volumes of interstitial sites increase, and they can be quantitatively determined by helium solution energy in tungsten clusters W-n. Based on this quantitative relationship, it is easy to estimate the helium solution energy in various interstitial sites in tungsten without massive first-principles calculations. Our result provides a sound theoretical guide to design favorite grain boundaries to suppress helium segregations at GBs. (C) 2018 Elsevier B.V. All rights reserved. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; STAINLESS-STEEL ; ELECTRON-GAS ; STRUCTURAL-MATERIALS ; METALS ; EMBRITTLEMENT ; IRRADIATION ; MIGRATION |
| 资助项目 | National Natural Science Foundation of China (NSFC)[91426301] ; National Natural Science Foundation of China (NSFC)[11605256] ; National Natural Science Foundation of China (NSFC)[11405231] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000428907600025 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China (NSFC) |
| 源URL | [http://119.78.100.186/handle/113462/24434]  |
| 专题 | 近代物理研究所_先进核能材料研究室（ADS） |
| 通讯作者 | Gao, Xing; Wang, Zhi-Guang |
| 作者单位 | 1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gao, Xing,Wang, Dong,He, Wen-Hao,et al. First-principles investigation of grain boundary morphology effects on helium solutions in tungsten[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,148:224-230. |
| APA | Gao, Xing.,Wang, Dong.,He, Wen-Hao.,Wang, Zhi-Guang.,Pang, Li-Long.,...&Gao, Ning.(2018).First-principles investigation of grain boundary morphology effects on helium solutions in tungsten.COMPUTATIONAL MATERIALS SCIENCE,148,224-230. |
| MLA | Gao, Xing,et al."First-principles investigation of grain boundary morphology effects on helium solutions in tungsten".COMPUTATIONAL MATERIALS SCIENCE 148(2018):224-230. |
入库方式： OAI收割
来源：近代物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。