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MECHANICAL BEHAVIOR OF fcc crystal SIMULATED BY 3-D DISCRETE DISLOCATION DYNAMICS

Acta Metallurgica Sinica(English Letters) 2008年第2期21卷 94-102页

作者： Y.Yu X.X. Pan Y.H. Rong School of Materials Science and Engineering Shanghai Jiaotong University Shanghai 200030 China Institute of Structural Mechanics China Academy of Engineering Physics Mianyang 621900 ChinaManuscript received 31 May 2007

To simulate the mechanical behavior of the fcc crystal with the lower Peierls stress, the stiff property and physical meaning of the differential equation group consisting of dislocation evolution and mechanical state was investigated based on the 3-D discrete dislocation dynamics; the results indicate that the differential equation group is serious stiff, namely the external stress changes more quickly than dislocation evolution. Using the established numerical algorithm, the mechanical behavior of fcc crystal was simulated with the dislocations located in the parallel slip planes, and the effect of strain rate on the dislocation configuration and mechanical behavior, and the sat- uration process of mobile dislocation were discussed. The simulation results indicate that the numerical algorithm can efficiently simulate the dislocation dipole and the low strain rate loading.

关键词： fcc crystal Mechanical behavior Dislocation dynamics Nu-merical simulation

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A crystal Plasticity Model with Irradiation Effect for the Mechanical Behavior of fcc Metals

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Acta Mechanica Solida Sinica 2019年第6期32卷 675-687页

作者： Jnnfeng Nie Yunpeng Liu Pandong Lin Qihao Xie Zhanli Liu Institute of Nuclear and New Energy Technology Collaborative Innovation Center of Advanced Nuclear Energy TechnologyKey Laboratory of Advanced Reactor Engineering and Safety of Minis try of EducationTsinghua UniversityBeijing 100084China Applied Mechanics Lab. School of Aerospace EngineeringTsinghua UniversityBeijing 100084China Data Science and Information Technology Research Center Tsinghua-Berkeley Shenzhen InstituteShenzhen 518055China

In this paper,a crystal plasticity model considering the irradiation effect based on the thermal activation theory is *** evolutions of screw dislocations,edge dislocations,and stacking fault tetrahedrals(SFTs)(induced by irradiation)are included into the *** interactions between dislocations and irradiation-induced SFTs are also *** constitutive model is numerically implemented on the ABAQUS platform through UMAT subroutine and applied to study the irradiation effect on the mechanical behavior of pure *** mechanical properties of single and polycrystalline copper are studied,and the simulation results show that the constitutive model can properly predict the mechanical behavior of irradiated pure *** for polycrystalline copper,the simulation results are in good agreement with the experimental data.

关键词： crystal plasticity Irradiation effect Uniaxial tension Dislocation fcc crystal

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Numerical Evaluation of the Surface Energy of Polyhedral Nanoparticles

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Materials Sciences and Applications 2020年第12期11卷 837-850页

作者： Takuya Uehara Junya Fujiwara Department of Mechanical Systems Engineering Yamagata University Yonezawa Japan Graduate School of Science and Engineering Yamagata University Yonezawa Japan

Nanoparticles have been used widely in various fields, and their size and shape greatly affect the functional properties. Therefore, controlling the morphology of the particles is important, and evaluation of the surface energy is indispensable for that purpose. In this study, the surface energy of nanoparticles was evaluated by numerical simulation and formulated in a polynomial equation. First, molecular dynamics simulations were carried out for variously shaped polyhedral nanoparticles. A cube and an octahedron were introduced as reference shapes, and truncated hexahedrons and truncated octahedrons were created by cutting out their vertices. The surface energy was plotted for various polyhedrons. The lowest energy was observed in an octahedron because of the stability of the (111) plane, and the highest energy was observed in a cube because of the relatively higher energy of the (100) plane. Then, the surface energy was formulated in a polynomial equation, in which the parameters obtained by the molecular-dynamics simulations were introduced. As a result, stability of the octahedron and relative instability of the cube were fairly captured by the proposed polynomial equation, while a slight underestimation was inevitable. Finally, the parameters were revised to continuous numbers to extend the application range. Consequently, an application for various materials, such as a cube having equivalent stability to an octahedron, was demonstrated by imposing rather exaggerated parameters.

关键词： Surface Energy Nanoparticle fcc crystal Interatomic Potential Molecular Dynamics Computer Simulation

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