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First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5
Wang, JY; Zhou, YC; Lin, ZJ; Liao, T; He, LF
Corresponding AuthorWang, JY()
2006-04-01
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
Volume73Issue:13Pages:9
AbstractIn this paper, we predicted the possible mechanical properties and presented the electronic structure of Zr3Al3C5 by means of first-principles pseudopotential total energy method. The equation of state, elastic parameters (including the full set of second order elastic coefficients, bulk and shear moduli, Young's moduli, and Poisson's ratio), and ideal tensile and shear strengths are reported and compared with those of the binary compound ZrC. Furthermore, the bond relaxation and bond breaking under tensile and shear deformation from elasticity to structural instability are illustrated. Because shear induced bond breaking occurs inside the NaCl-type ZrCx slabs, the ternary carbide is expected to have high hardness and strength, which are related to structural instability under shear deformation, similar to the binary carbide. In addition, mechanical properties are interpreted by analyzing the electronic structure and chemical bonding characteristics accompanying deformation paths. Based on the present results, Zr3Al3C5 is predicted to be useful as a hard ceramic for high temperature applications.
DOI10.1103/PhysRevB.73.134107
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000237153800036
PublisherAMER PHYSICAL SOC
Citation statistics
Cited Times:62[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/88212
Collection中国科学院金属研究所
Corresponding AuthorWang, JY
Affiliation1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Inst Met Res, Shenyang 110016, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Wang, JY,Zhou, YC,Lin, ZJ,et al. First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5[J]. PHYSICAL REVIEW B,2006,73(13):9.
APA Wang, JY,Zhou, YC,Lin, ZJ,Liao, T,&He, LF.(2006).First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5.PHYSICAL REVIEW B,73(13),9.
MLA Wang, JY,et al."First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5".PHYSICAL REVIEW B 73.13(2006):9.
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