Effect of hydrogen-doping on bonding properties of Ti3SiC2

doi:10.1016/j.physb.2011.09.008

	Effect of hydrogen-doping on bonding properties of Ti3SiC2
	Ou, X. D.1; Wang, Y. X.1; Shi, L. Q.1; Ding, W.2; Wang, M.1; Zhu, Y. S.1
刊名	PHYSICA B-CONDENSED MATTER
	2011-12-01
卷号	406 页码:4460-4465
关键词	Hydrogen Ti3SiC2 Chemical bonding
ISSN号	0921-4526
DOI	10.1016/j.physb.2011.09.008
英文摘要	Using the first principles method based on the density functional theory, we investigated the effect of hydrogen-doping on bonding properties of Ti3SiC2. The formation energies of hydrogen interstitials in three possible positions were calculated. The results show that hydrogen favors residing near the (0 0 1) Si plane. In these positions, hydrogen is hybridized most with Is states of lattice atoms (Si and C), instead of Ti. The presence of hydrogen does not substantially influence the bonding nature of Ti3SiC2; chemical bonding is characterized by the hybridizations of Ti d-Si p and Ti d-C p states, and yields high strength. This is contrary to hydrogen-doping in transition metals, where the electron of hydrogen fills in the d bands of the metals and, as a consequence, decreases the cohesive strength of the lattice. (C) 2011 Elsevier B.V. All rights reserved.
资助项目	Natural Science Foundation of China[11175047] ; Natural Science Foundation of China[10975035]
WOS关键词	FRACTURE ; 1ST-PRINCIPLES ; DEFORMATION ; MECHANISMS ; OXIDATION ; CRACKING ; CARBIDE
WOS研究方向	Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000296872800024
资助机构	Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/34652]
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, Appl Ion Beam Phys Lab, Shanghai 200433, Peoples R China 2.China Acad Engn Phys, Inst Nucl Phys & Chem, Chengdu 610003, Peoples R China
推荐引用方式 GB/T 7714	Ou, X. D.,Wang, Y. X.,Shi, L. Q.,et al. Effect of hydrogen-doping on bonding properties of Ti3SiC2[J]. PHYSICA B-CONDENSED MATTER,2011,406:4460-4465.
APA	Ou, X. D.,Wang, Y. X.,Shi, L. Q.,Ding, W.,Wang, M.,&Zhu, Y. S..(2011).Effect of hydrogen-doping on bonding properties of Ti3SiC2.PHYSICA B-CONDENSED MATTER,406,4460-4465.
MLA	Ou, X. D.,et al."Effect of hydrogen-doping on bonding properties of Ti3SiC2".PHYSICA B-CONDENSED MATTER 406(2011):4460-4465.