First-principles determination of grain boundary strengthening in tungsten: Dependence on grain boundary structure and metallic radius of solute
文献类型：期刊论文
| 作者 | You, Yu-Wei2; Wang, Zhiguang4 ; Liu, C. S.2; Lu, Guang-Hong1; Wu, Xuebang2; Luo, G. -N.3; Chen, Jun-Ling3; Kong, Xiang-Shan2
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| 刊名 | ACTA MATERIALIA
 |
| 出版日期 | 2016-11-01 |
| 卷号 | 120页码:315-326 |
| 关键词 | Grain boundary Segregation Strengthening Tungsten First-principles calculations |
| ISSN号 | 1359-6454 |
| DOI | 10.1016/j.actamat.2016.08.048 |
| 英文摘要 | The control of segregation-induced grain boundary (GB) strengthening is a strategy for improving the ductility and intergranular fracture of metals. In this work, by first-principles calculations we study the strengthening effect of transition metals on a series of tungsten GBs to uncover its dependence on the GB structures and the radius of solute itself. The results show that the GB strengthening depends strongly on the GB structures. The solutes tend to enhance cohesion for GBs with larger GB energies, while they decrease cohesion for those with smaller GB energies. In addition, it is generally found that for all GBs the strengthening energies of elements correlate positively with their metallic radii, implying that the size effect plays a major role in the GB strengthening in tungsten. By analyzing the strengthening effect of solutes at different segregated sites, we find that the oversized solutes (Zr, Nb, Hf, Ta) act as cohesion enhancers when segregated in the GB plane, while the undersized elements (Ru, Rh, Re, Os, Ir) strengthen the GBs at the nearest neighbor positions. Experimentally, we show that the presence of Zr/Ta/Re impurity, which leads to an increase of intergranular fracture, increases the theoretical tensile strength and the GB cohesion. These results suggest that the improved fracture resistance by Re, Ta and Zr originates mainly from the GB strengthening due to their segregation. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| WOS关键词 | ZINC-INDUCED EMBRITTLEMENT ; 1ST PRINCIPLES ; MECHANICAL-PROPERTIES ; ALLOYING ELEMENTS ; BCC IRON ; SEGREGATION ; COHESION ; INTERFACES ; IMPURITY ; COPPER |
| 资助项目 | National Magnetic Confinement Fusion Energy Research Project[2015GB112001] ; National Natural Science Foundation of China[11375231] ; National Natural Science Foundation of China[11405202] ; center for Computation Science ; Hefei Institute of Physical Sciences ; ScGrid of Supercomputing Center of Chinese Academy of Sciences ; Youth Innovation Promotion Association of CAS[2015384] |
| WOS研究方向 | Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000385327200031 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | National Magnetic Confinement Fusion Energy Research Project ; National Natural Science Foundation of China ; center for Computation Science ; Hefei Institute of Physical Sciences ; ScGrid of Supercomputing Center of Chinese Academy of Sciences ; Youth Innovation Promotion Association of CAS |
| 源URL | [http://119.78.100.186/handle/113462/43469]  |
| 专题 | 近代物理研究所_先进核能材料研究室（ADS） |
| 通讯作者 | Liu, C. S. |
| 作者单位 | 1.Beihang Univ, Dept Phys, Beijing 100191, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Peoples R China 3.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China 4.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | You, Yu-Wei,Wang, Zhiguang,Liu, C. S.,et al. First-principles determination of grain boundary strengthening in tungsten: Dependence on grain boundary structure and metallic radius of solute[J]. ACTA MATERIALIA,2016,120:315-326. |
| APA | You, Yu-Wei.,Wang, Zhiguang.,Liu, C. S..,Lu, Guang-Hong.,Wu, Xuebang.,...&Kong, Xiang-Shan.(2016).First-principles determination of grain boundary strengthening in tungsten: Dependence on grain boundary structure and metallic radius of solute.ACTA MATERIALIA,120,315-326. |
| MLA | You, Yu-Wei,et al."First-principles determination of grain boundary strengthening in tungsten: Dependence on grain boundary structure and metallic radius of solute".ACTA MATERIALIA 120(2016):315-326. |
入库方式： OAI收割
来源：近代物理研究所
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