Effects of alloy compositions on hydrogen behaviors at a nickel grain boundary and a coherent twin boundary
文献类型：期刊论文
| 作者 | Hui, J; Yang, G; Liu, M; Liu, WG; Wang, B |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 2020 |
| 卷号 | 45期号:18页码:10951-10961 |
| 关键词 | 1ST-PRINCIPLES CALCULATIONS EMBRITTLEMENT VACANCY SEGREGATION DIFFUSION CLUSTERS STEEL NI DECOHESION SIMULATION |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2020.02.008 |
| 文献子类 | 期刊论文 |
| 英文摘要 | The effects of several common metallic and nonmetal alloy compositions (i.e., Cr, Mo, B, and P) on the energetics and kinetics of hydrogen behaviors at a nickel grain boundary (GB) and a coherent twin boundary (CTB) were systematically investigated by first-principles calculations. H, Cr, Mo, B, and P have a stronger segregation into Ni GB than Ni CTB due to the presence of a cavity in GB. Cr, Mo, B, and P all act as obstacles for H segregation and diffusion in both GB and CTB, but the physical mechanisms are different: In Ni GB, Cr and Mo result in the shrinkage of isosurfaces of optimal charge densities for H, and B and P provide a strong competitive tendency to accumulate into the GB; in Ni CTB, Cr and Mo induce charge accumulation, and B and P result in a repulsive interaction to H. The present study provides the microscopic images of H compositions in Ni GB and CTB under the effects of alloy compositions; this is essential for understanding the mechanism of hydrogen embrittlement (HE) and improving the ability of alloys against HE. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/32827]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Sun Yat Sen Univ, Sino French Inst Nucl Engn & Technol, Zhuhai 519082, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hui, J,Yang, G,Liu, M,et al. Effects of alloy compositions on hydrogen behaviors at a nickel grain boundary and a coherent twin boundary[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2020,45(18):10951-10961. |
| APA | Hui, J,Yang, G,Liu, M,Liu, WG,&Wang, B.(2020).Effects of alloy compositions on hydrogen behaviors at a nickel grain boundary and a coherent twin boundary.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,45(18),10951-10961. |
| MLA | Hui, J,et al."Effects of alloy compositions on hydrogen behaviors at a nickel grain boundary and a coherent twin boundary".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 45.18(2020):10951-10961. |
入库方式： OAI收割
来源：上海应用物理研究所
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