CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Effects of alloy compositions on hydrogen behaviors at a nickel grain boundary and a coherent twin boundary
Hui, J; Yang, G; Liu, M; Liu, WG; Wang, B
2020
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume45Issue:18Pages:10951-10961
Subtype期刊论文
AbstractThe 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.
Keyword1ST-PRINCIPLES CALCULATIONS EMBRITTLEMENT VACANCY SEGREGATION DIFFUSION CLUSTERS STEEL NI DECOHESION SIMULATION
DOI10.1016/j.ijhydene.2020.02.008
Indexed BySCI ; EI
Language英语
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Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/32827
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.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
Recommended Citation
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.
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