Hydrogen trapping in MAX phase Ti3SiC2: Insight from chemical bonding by density functional theory

doi:10.1209/0295-5075/118/47002

	Hydrogen trapping in MAX phase Ti3SiC2: Insight from chemical bonding by density functional theory
	Zhang, H. F.1; Ren, X. L.1; Zhang, J. Y.2; Huang, J.3; Xu, C. H.4; Du, A. J.5; Wang, Y. X.1
刊名	EPL
	2017-05
卷号	118
ISSN号	0295-5075
DOI	10.1209/0295-5075/118/47002
英文摘要	Understanding hydrogen (H) isotope trapping in materials is essential to optimize the material performance in a nuclear environment for the fabrication of nuclear devices. By using the density functional theory (DFT), herein we have systematically investigated the behaviour of hydrogen in the MAX phase Ti3SiC2 in the presence and absence of a vacancy (V). When a vacancy is generated in a favorable plane for hydrogen accumulating (Si plane), two distinct behavours of hydrogen in the Si plane have been identified by chemical bond analysis, i.e., the Ti-H and Si-H bonding, which synergistically results in VH2 complexes prevailing in the host matrix. Different from metals and other ceramics, the trapping mechanism of H in Ti3SiC2 essentially originates from the spatially inhomogeneous distribution of free-charge density and large discrepancy of electronegativity between the host atoms. Our theoretical results offer great insights into the rational design of new high-performance nuclear materials. Copyright (C) EPLA, 2017
资助项目	Natural Science Foundation of China[11475046] ; Natural Science Foundation of China[11175047]
WOS关键词	M(N+1)AX(N) PHASES ; IRRADIATION ; TI3ALC2 ; 1ST-PRINCIPLES ; EMBRITTLEMENT ; IMPURITIES ; TOLERANCE ; METALS
WOS研究方向	Physics
语种	英语
出版者	EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY
WOS记录号	WOS:000407227300017
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/56778]
专题	中国科学院近代物理研究所
通讯作者	Wang, Y. X.
作者单位	1.Fudan Univ, Inst Modern Phys, Key Lab Nucl Phys & Ion Beam Applicat MOE, Shanghai 200433, Peoples R China 2.Chinese Acad Sci, Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Gansu, Peoples R China 3.Fudan Univ, Dept Aeronaut & Astronaut, Shanghai 200433, Peoples R China 4.China Acad Engn Phys, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China 5.Queensland Univ Technol, Sch Chem Phys & Mech Engn, Sci & Engn Fac, Gardens Point Campus, Brisbane, Qld 4001, Australia
推荐引用方式 GB/T 7714	Zhang, H. F.,Ren, X. L.,Zhang, J. Y.,et al. Hydrogen trapping in MAX phase Ti3SiC2: Insight from chemical bonding by density functional theory[J]. EPL,2017,118.
APA	Zhang, H. F..,Ren, X. L..,Zhang, J. Y..,Huang, J..,Xu, C. H..,...&Wang, Y. X..(2017).Hydrogen trapping in MAX phase Ti3SiC2: Insight from chemical bonding by density functional theory.EPL,118.
MLA	Zhang, H. F.,et al."Hydrogen trapping in MAX phase Ti3SiC2: Insight from chemical bonding by density functional theory".EPL 118(2017).