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Structural, electronic and mechanical properties of (NbxTi1-x)(2)SC and (NbxZr1-x)(2)SC (0 <= x <= 1) from first-principles investigations
Liu, Guoquan1; Li, Qiuwu1; Qiu, Nianxiang2; He, Jian3; Huang, Qing2; Luo, Kan2; Lin, Fu4; Lin, Cheng-Te2; Du, Shiyu2
KeywordFirst Principles Max Phase Solid Solution Mechanical Properties Electronic And Bonding Properties
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
2016-08-15
ISSN2210-271X
DOI10.1016/j.comptc.2016.05.013
Volume1090Pages:58-66
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordAB-INITIO ; ELASTIC PROPERTIES ; SOLID-SOLUTIONS ; M(N+1)AX(N) PHASES ; SUBSTITUTING TI ; OHMIC CONTACTS ; MAX PHASES ; TI3SIC2 ; MXENES ; TI2ALC
AbstractMAX 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.
Language英语
WOS IDWOS:000381323900009
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/170105
Collection中国科学院大连化学物理研究所
Corresponding AuthorDu, Shiyu
Affiliation1.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
Recommended Citation
GB/T 7714
Liu, Guoquan,Li, Qiuwu,Qiu, Nianxiang,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 Liu, Guoquan.,Li, Qiuwu.,Qiu, Nianxiang.,He, Jian.,Huang, Qing.,...&Du, Shiyu.(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 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".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1090(2016):58-66.
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