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Effect of H impurity on misfit dislocation in Ni-based single-crystal superalloy: molecular dynamic simulations 下载免费PDF全文
The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation.It includes the site preferences of H impurity in single crystals Ni and Ni 3 Al,the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation.The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γˊinterface and Ni3 Al and H impurity on the glide plane can obstruct the glide of misfit dislocation,which is beneficial to improving the mechanical properties of Ni based superalloys. 相似文献
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通过对材料点、线、面等几类不同缺陷的电子结构和声子激发研究的回顾,特别是对它们的声子激发及其局域振动模式分析,给出了材料缺陷导致的材料局域振动模式的微观图像;分析了多原子分子所具有的高频局域振动态以及采用超声或激光方法激发获得长寿命局域振动的基本原理;提出了一种能够利用耦合共振原理进行材料缺陷局域原子结构非接触调整的方法 相似文献
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Lattice stability and the effect of Co and Re on the ideal strength of Ni:First-principles study of uniaxial tensile deformation 下载免费PDF全文
Using first-principles density functional calculations, lattice stability of γ-Ni under [001], [110], and [111] uniaxial tensions and the effect of alloying elements Co and Re on the uniaxial tensile behavior of γ-Ni were studied in this paper.With elastic constants and phonon spectra calculations, we examined the mechanical stability and phonon stability of Ni during the uniaxial tensions along the three characteristic directions. The results show that the mechanical stability and phonon stability of a lattice occurs before the maximum stress–strain point under the [001] and [111] tension, respectively.The effects of Co and Re on the ideal tensile strength of γ-Ni show a significant directivity: Co and Re have little effect on the stresses in [001] and [111] directions, but increases the ideal strength of the system in the weakest uniaxial tensile direction. Moreover, the strengthening effect of Re is significantly better than that of Co. By further analyzing electronic structure, it is found that the effect of alloying elements on the uniaxial tensile behavior of γ-Ni comes from their interactions with host atoms. 相似文献
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The phonon spectrum and the related thermodynamic properties of
microcracks in bcc-Fe are studied with the recursion method by using
the Finnis--Sinclair
(F--S) N-body potential. The initial configuration of the microcracks is established
from an anisotropic linear elastic solution and relaxed to an
equilibrium by molecular dynamics method. It is shown that the local
vibrational density of states of the atoms near a crack tip is
considerably different from the bulk phonon spectrum, which is
closely associated with the local stress field around the crack tip;
meanwhile, the local vibrational energies of atoms near the crack
tip are higher than those of atoms in a perfect crystal. These
results imply that the crack tip zone is in a complex stress state
and closely related to the structure evolution of cracks. It is also
found that the phonon excitation is a kind of local effect induced
by microcracks. In addition, the microcrack system has a higher
vibrational entropy, which reflects the character of phonon spectrum
related to the stress field induced by cracks. 相似文献
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First-principles calculations for the elastic properties of Ni-base model superalloys: Ni/Ni3Al multilayers 下载免费PDF全文
A model system consisting of Ni[001](100)/Ni3Al[001](100) multi-layers are studied using the density functional theory in order to explore the elastic properties of single crystal Ni-based superalloys. Simulation results are consistent with the experimental observation that rafted Ni-base superalloys virtually possess a cubic symmetry. The convergence of the elastic properties with respect to the thickness of the multilayers are tested by a series of multilayers from 2γ′+2γ to 10γ′+10γ atomic layers. The elastic properties are found to vary little with the increase of the multilayer’s thickness. A Ni/Ni3Al multilayer with 10γ′+10γ atomic layers (3.54 nm) can be used to simulate the mechanical properties of Ni-base model superalloys. Our calculated elastic constants, bulk modulus, orientation-dependent shear modulus and Young’s modulus, as well as the Zener anisotropy factor are all compatible with the measured results of Ni-base model superalloys R1 and the advanced commercial superalloys TMS-26, CMSX-4 at a low temperature. The mechanical properties as a function of the γ′ phase volume fraction are calculated by varying the proportion of the γ and γ′ phase in the multilayers. Besides, the mechanical properties of two-phase Ni/Ni3Al multilayer can be well predicted by the Voigt-Reuss-Hill rule of mixtures. 相似文献
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Further developments in the hybrid multiscale energy density method are proposed on the basis of our previous papers. The key points are as follows.(i) The theoretical method for the determination of the weight parameter in the energy coupling equation of transition region in multiscale model is given via constructing underdetermined equations.(ii)By applying the developed mathematical method, the weight parameters have been given and used to treat some problems in homogeneous charge density systems, which are directly related with multiscale science.(iii) A theoretical algorithm has also been presented for treating non-homogeneous systems of charge density. The key to the theoretical computational methods is the decomposition of the electrostatic energy in the total energy of density functional theory for probing the spanning characteristic at atomic scale, layer by layer, by which the choice of chemical elements and the defect complex effect can be understood deeply.(iv) The numerical computational program and design have also been presented. 相似文献
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在镍基单晶超合金中,由于单晶Ni的晶格常数比单晶Ni3Al的稍小,在Ni/Ni3Al晶界面 上必然要出现错配.采用分子动力学模拟了镍基单晶超合金的Ni/Ni3Al晶界的结 构,考虑 了两个不同的初始模型,并进行了分子动力学弛豫.弛豫的结果均表明:由于晶格的差异形 成的错配能不是通过长程晶格错配的方式来释放,而是通过在局部区域形成位错的方式释放 的.由于Ni3Al相周围Ni相环境的不同,形成的位错也有所不同.
关键词:
镍基单晶超合金
晶界
分子动力学模拟 相似文献
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