Atomistic deformation modes and intrinsic brittleness of al4sic4: a first-principles investigation | |
Liao, Ting; Wang, Jingyang; Zhou, Yanchun | |
刊名 | Physical review b
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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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