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Atomistic simulation study on the shear behavior of Ag/MgO interface
Fu X Q; Liang LH(梁立红); Wei YG(魏悦广)
发表期刊COMPUTATIONAL MATERIALS SCIENCE
2018-12-01
卷号155页码:116-128
ISSN0927-0256
摘要Metal-oxide composites with advanced mechanical properties play an important role in many practical applications, and failure of the metal-oxide interface is directly related to service life of related structures. In order to understand interface failure mechanism, study on atomic-scale separation of metal-oxide interface is significant. In this work, shear behaviors of Ag/MgO (0 0 1) coherent interface and semi-coherent interfaces are studied by employing molecular mechanics method, and some interesting size and defect effects are found. The simulation results show that interface shear stress and displacement appear periodic characteristics with loading. For coherent interface, the interface shear stress and displacement both increase first in each period, then the shear stress drops abruptly after reaching ideal shear strength, and the shear displacement jumps by a unit cell length. The shear strength keeps a constant for all periods. Atomistic simulations of interface systems with different thicknesses show size-independent shear strength and intrinsic interface adhesive energy, but needed loading displacement for the first jump of interface displacement is larger for the thicker systems due to the larger energy consumed by bulk materials. For both 1D and 2D semi-coherent interfaces with dislocations, the shear strength is more than one order of magnitude lower than the ideal shear strength, and the interface displacement changes more continuously with decreased period, which is attributed to different shear mechanism related to dislocation gliding. Comparing 2D semi-coherent interface with 1D case, the shear strength and energy barrier of dislocation motion are both higher due to pinning effect of dislocation intersections.
关键词Metal/oxide interface Interface stress Interface shear displacement Misfit dislocation Atomistic simulation
DOI10.1016/j.commatsci.2018.08.047
URL查看原文
收录类别SCI ; EI
语种英语
WOS记录号WOS:000447748900014
关键词[WOS]BRILLOUIN-ZONE INTEGRATIONS ; METAL-CERAMIC INTERFACES ; AUGMENTED-WAVE METHOD ; MISFIT DISLOCATION ; MOLECULAR-DYNAMICS ; MAGNESIUM-OXIDE ; 1ST PRINCIPLES ; SPECIAL POINTS ; FCC METALS ; AG
WOS研究方向Materials Science, Multidisciplinary
WOS类目Materials Science
项目资助者Nature Science Foundation of China (NSFC) [11672296, 11372318, 11432014, 11672301, 11521202] ; Strategic Priority Research Program of the Chinese Academy of Sciences [XDB22040501]
论文分区二类
力学所作者排名1
引用统计
文献类型期刊论文
条目标识符http://dspace.imech.ac.cn/handle/311007/78146
专题非线性力学国家重点实验室
作者单位1.[Fu, X. Q.
2.Liang, L. H.] Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China
3.[Wei, Y. G.] Peking Univ, Coll Engn, Beijing 100871, Peoples R China
4.Liang, L. H.] Univ Chinese Acad Sci, Sch Engn Sci, Beijing 101408, Peoples R China
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GB/T 7714
Fu X Q,Liang LH,Wei YG. Atomistic simulation study on the shear behavior of Ag/MgO interface[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,155:116-128.
APA Fu X Q,梁立红,&魏悦广.(2018).Atomistic simulation study on the shear behavior of Ag/MgO interface.COMPUTATIONAL MATERIALS SCIENCE,155,116-128.
MLA Fu X Q,et al."Atomistic simulation study on the shear behavior of Ag/MgO interface".COMPUTATIONAL MATERIALS SCIENCE 155(2018):116-128.
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