| 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 Author | Wang, JY() |
| 2006-04-01 | |
| Source Publication | PHYSICAL REVIEW B
 |
| ISSN | 1098-0121 |
| Volume | 73Issue:13Pages:9 |
| Abstract | In 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. |
| DOI | 10.1103/PhysRevB.73.134107 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Physics |
| WOS Subject | Physics, Condensed Matter |
| WOS ID | WOS:000237153800036 |
| Publisher | AMER PHYSICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/88212 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, JY |
| Affiliation | 1.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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