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	Atomistic deformation modes and intrinsic brittleness of al4sic4: a first-principles investigation
	Liao, Ting; Wang, Jingyang; Zhou, Yanchun
刊名	Physical review b
	2006-11-01
卷号	74期号:17页码:7
ISSN号	1098-0121
DOI	10.1103/physrevb.74.174112
通讯作者	Liao, ting()
英文摘要	From crystallographic point of view, al4sic4 can be described as al4c3-type and hexagonal sic-type structural units alternatively stacked along [0001] direction. however, relationship between this layered crystal structure and mechanical properties is not fully established for al4sic4, except for the reported bulk modulus locating between those of al4c3 and sic. based on the first-principles pseudopotential total energy method, we calculated the elastic stiffness of al4sic4, and reported on its ideal tensile and shear stress-strain relationships considering different structural deformation modes. elastic properties of al4sic4 are dominated by the al4c3-type structural units and exhibit similar results with those of al4c3. furthermore, the atomistic deformation modes of al4sic4 upon tensile and shear deformations are illustrated and compared with al4c3 as well. since the tension-induced bond breaking occurs inside the constitutive al4c3-type unit, the ternary carbide has similar ideal tensile strength with al4c3. on the other hand, despite the softening of strong coupling between al4c3- and sic-type structural units is involved in shear, the shear strength for al4sic4 is, however, lower than the tensile strength, since p-state involved al-c bonds respond more readily to the shear deformation than to tension. in addition, based on the comparison of strain energies at the maximum stresses, i.e., ideal strengths, for both tension and shear, we suggest that structural failure occurs in tensile deformation firstly and, thus confirms an intrinsic brittleness of al4sic4. for crystal structure arranged in alternatively stacking configuration, such as al4sic4, mechanical properties can be traced back to the constituent units, and are also related to the coupling strengths between each constituent unit. the results might provide a computational method to predict ductile or brittle response of a solid to applied deformations.
WOS关键词	SINTERED BODIES ; AB-INITIO ; CRYSTALS ; OXIDATION ; ALUMINUM ; BEHAVIOR ; SOLIDS ; PHASES ; SHEAR ; CR
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000242409000050
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2379450
专题	中国科学院大学
通讯作者	Liao, Ting
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Liao, Ting,Wang, Jingyang,Zhou, Yanchun. Atomistic deformation modes and intrinsic brittleness of al4sic4: a first-principles investigation[J]. Physical review b,2006,74(17):7.
APA	Liao, Ting,Wang, Jingyang,&Zhou, Yanchun.(2006).Atomistic deformation modes and intrinsic brittleness of al4sic4: a first-principles investigation.Physical review b,74(17),7.
MLA	Liao, Ting,et al."Atomistic deformation modes and intrinsic brittleness of al4sic4: a first-principles investigation".Physical review b 74.17(2006):7.

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