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Construction of Ni–Al–Ru EAM potential and application in misfit dislocation system

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Progress in Natural Science:Materials International 2020年第4期30卷 539-544页

作者： Enlai Yue Tao Yu Chongyu Wang Junping Du Central Iron and Steel Research Institute Department of Physics Tsinghua University Department of Mechanical Science and Bioengineering Osaka University

In Ni-based single crystal superalloys, ruthenium is sometimes introduced as one of the creep resistances through retarding the thermally-activated deformation processes, such as dislocation glide and climb. In the present study, an embedded-atom-method potential of Ni–Al–Ru system was constructed. Using the present potential,the effect of Ru on the lattice misfit between γ(Ni) and γ′(Ni3Al) phases was investigated. The results show that Ru doping decreases the lattice misfit, which is consistent with the calculations from first-principles. The interaction between Ru and misfit dislocation was also studied. The results of interaction energy between Ru and misfit dislocation, and the simulations of misfit dislocation motion in the Ru-doping system by molecular dynamics method both show that Ru possesses the pinning effect on the misfit dislocation. These results can provide useful help for further insights of the role of Ru in the alloys.

关键词： Embedded-atom-method potential Ruthenium Ni–Al–Ru misfit dislocation

High Hole Mobility of GaSb Relaxed Epilayer Grown on GaAs Substrate by MOCVD through Interfacial misfit dislocations Array

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Journal of Materials Science & Technology 2012年第2期28卷 132-136页

作者： Wei Zhou Xiang Li Sujing Xia Jie Yang Wu Tang K.M.Lau State Key Laboratory of Electronic Thin Films and Integrated Devices University of Electronic Science and Tech- nology of China Chengdu 610054 China Department of Electronic and Computer Engineering Hong Kong University of Science ＆ Technology Hong Kong China

The structural property of GaSb epilayers grown on semi-insulator GaAs （001） substrate by metalorganic chemical vapor deposition （MOCVD） using Triethylgallium （TEGa） and trimethylantimony （TMSb）, was investigated by variation of the Sb：Ga （V/Ill） ratio. An optimum V/Ill ratio of 1.4 was determined in our growth conditions. Using transmission electron microscopy （TEM）, we found that there was an interracial misfit dislocations （IMF） growth mode in our experiment, in which the large misfit strain between epilayer and substrate is relaxed by periodic 90 deg. IMF array at the hetero-epitaxial interface. The rms roughness of a 300 nm-thick GaSb layer is only 2.7 nm in a 10μm×10μm scan from atomic force microscopy （AFM） result. The best hole density and mobility of 300 nm GaSb epilayer are 5.27xi06 cm-3（1.20×106） and 553 cm2-V-l.s-1 （2340） at RT （77 K） from Hall measurement, respectively. These results indicate that the IMF growth mode can be used in MOCVD epitaxial technology similar to molecular beam epitaxy （MBE） technology to produce the thinner GaSb layer with low density of dislocations and other defects on GaAs substrate for the application of devices.

关键词： Interfacial misfit dislocations Metalorganic chemical vapour deposition misfit dislocation Hole mobility

Structures and energetics of semicoherent interfaces of precipitates in hcp/bcc systems:A molecular dynamics study

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Journal of Materials Science & Technology 2021年第8期67卷 50-60页

作者： Jin-Yu Zhang Fu-Zhi Dai Zhi-Peng Sun Wen-Zheng Zhang Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Science and Technology of Advanced Functional Composite Laboratory Aerospace Research Institute of Materials&Processing TechnologyBeijing 100076China Science and Technology on Reactor System Design Technology Laboratory Nuclear Power Institute of ChinaChengdu 610041China

α/β(hcp/bcc)interfaces are of great importance in the microstructure development and the mechanical properties of titanium and zirconium *** work contributes to the study of interface energetics and interfacial structures of the precipitate in the hcp/bcc system based on a simulation study using molecular statics(MS)and molecular dynamics(MD).The input orientation relationship(OR)was calculated based on the O-line *** on the energy of the interfaces containing the invariant line(IL),two preferred facets were determined by the Wulff construction,which explained the observed orientations of the habit plane(HP)and the side facet(SF).The deviation of the observed precipitate morphology from the equilibrium shape was discussed in terms of interface *** structures of the interfaces surrounding a three-dimensional(3 D)precipitate,including the preferred facets and the end face,were obtained at the atomic *** simulated dislocation structures and atomic structures in these interfaces are in good agreement with those of the experimental observations for Ti-Cr alloys.A method was suggested for modifying the O-cell structure with the guidance of the relaxed structure,yielding consistency between the calculated dislocation structure based on the generalized O-element approach and the simulation results.

关键词： Interface misfit dislocation Precipitate

Interfacial potential approach for Ag/ZnO (0001) interfaces

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Chinese Physics B 2014年第12期23卷 376-381页

作者：宋宏权申江钱萍陈难先 Institute of Applied Physics Beijing University of Science and Technology School of Physics and Mechanical & Electrical Engineering Zhoukou Normal University Department of Physics Tsinghua University

Systematic approaches are presented to extract the interfacial potentials from the ab initio adhesive energy of the interface system by using the Chen–M ¨obius inversion method. We focus on the interface structure of the metal（111）/Zn O（0001）in this work. The interfacial potentials of Ag–Zn and Ag–O are obtained. These potentials can be used to solve some problems about Ag/Zn O interfacial structure. Three metastable interfacial structures are investigated in order to check these potentials. Using the interfacial potentials we study the procedure of interface fracture in the Ag/Zn O（0001） interface and discuss the change of the energy, stress, and atomic structures in tensile process. The result indicates that the exact misfit dislocation reduces the total energy and softens the fracture process. Meanwhile, the formation and mobility of the vacancy near the interface are observed.

关键词： zinc oxide interfacial potential inversion method misfit dislocation