Structural, electronic and mechanical properties of (NbxTi1-x)(2)SC and (NbxZr1-x)(2)SC (0 <= x <= 1) from first-principles investigations

doi:10.1016/j.comptc.2016.05.013

	Structural, electronic and mechanical properties of (NbxTi1-x)(2)SC and (NbxZr1-x)(2)SC (0 <= x <= 1) from first-principles investigations
	He, Jian 3; Huang, Qing 2; Liu, Guoquan 1; Luo, Kan 2; Lin, Fu 4; Lin, Cheng-Te 2; Du, Shiyu 2; Li, Qiuwu 1; Qiu, Nianxiang 2
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2016-08-15
卷号	1090 页码:58-66
关键词	First Principles Max Phase Solid Solution Mechanical Properties Electronic And Bonding Properties
ISSN号	2210-271X
DOI	10.1016/j.comptc.2016.05.013
文献子类	Article
英文摘要	MAX phase materials are one of the research hotspots for years due to their various potential applications. In this work, the structural, electronic and mechanical properties of the (NbxTi1-x)(2)SC and (NbxZr1-x)(2)SC (0 <= x <= 1) solid solutions are investigated by first-principles density functional theory. The analyses of electronic band structures and density of states suggest good electric conductivities of the solid solutions, and the bands near the Fermi level are mainly contributed by Nb 4d and Ti 3d (Zr 4d) orbitals. Strong bonding interactions between M (M = Ti, Zr, Nb) and S or C atoms can be identified by the theoretical predictions, illuminating the phase stabilities of the solid solutions. The calculated mechanical properties including bulk modulus, shear modulus, Young's modulus, Poisson's ratio and Debye temperature of the solid solutions lead to the conclusion that Nb atom substitution of Ti2SC or Zr2SC enhances the mechanical strength. The highly correlation between surface energies and substitution contents of the solid solutions provides new insight into the structural stability of MAX phases against fracture and fabrication of substituted MXenes. (C) 2016 Elsevier B.V. All rights reserved.
WOS关键词	AB-INITIO ; ELASTIC PROPERTIES ; SOLID-SOLUTIONS ; M(N+1)AX(N) PHASES ; SUBSTITUTING TI ; OHMIC CONTACTS ; MAX PHASES ; TI3SIC2 ; MXENES ; TI2ALC
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000381323900009
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/170104]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Du, Shiyu
作者单位	1.Hebei Univ Sci & Technol, Sch Sci, Shijiazhuang 050018, Hebei, Peoples R China 2.Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Specialty Fibers & Nucl Energy Mat, Ningbo 315201, Zhejiang, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Dept Biotechnol, Ctr Translat Med, Dalian 116023, Liaoning, Peoples R China 4.Wenzhou Med Univ, Sch Pharmaceut Sci, Wenzhou 325035, Peoples R China
推荐引用方式 GB/T 7714	He, Jian,Huang, Qing,Liu, Guoquan,et al. Structural, electronic and mechanical properties of (NbxTi1-x)(2)SC and (NbxZr1-x)(2)SC (0 <= x <= 1) from first-principles investigations[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2016,1090:58-66.
APA	He, Jian.,Huang, Qing.,Liu, Guoquan.,Luo, Kan.,Lin, Fu.,...&Qiu, Nianxiang.(2016).Structural, electronic and mechanical properties of (NbxTi1-x)(2)SC and (NbxZr1-x)(2)SC (0 <= x <= 1) from first-principles investigations.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1090,58-66.
MLA	He, Jian,et al."Structural, electronic and mechanical properties of (NbxTi1-x)(2)SC and (NbxZr1-x)(2)SC (0 <= x <= 1) from first-principles investigations".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1090(2016):58-66.