First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr(3)Al(3)C(5)

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	First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr(3)Al(3)C(5)
	J. Y. Wang; Y. C. Zhou; Z. J. Lin; T. Liao; L. F. He
	2006
发表期刊	Physical Review B
ISSN	1098-0121
卷号	73 期号:13
摘要	In this paper, we predicted the possible mechanical properties and presented the electronic structure of Zr(3)Al(3)C(5) 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 ZrC(x) 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, Zr(3)Al(3)C(5) is predicted to be useful as a hard ceramic for high temperature applications.
部门归属	chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. chinese acad sci, int ctr mat phys, inst met res, shenyang 110016, peoples r china. chinese acad sci, grad sch, beijing 100039, peoples r china.;wang, jy (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china
关键词	Crystals Strength Behavior Hardness Diamond Ti3sic2 Systems Solids Phases Al
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34511
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Y. Wang,Y. C. Zhou,Z. J. Lin,et al. First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr(3)Al(3)C(5)[J]. Physical Review B,2006,73(13).
APA	J. Y. Wang,Y. C. Zhou,Z. J. Lin,T. Liao,&L. F. He.(2006).First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr(3)Al(3)C(5).Physical Review B,73(13).
MLA	J. Y. Wang,et al."First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr(3)Al(3)C(5)".Physical Review B 73.13(2006).