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...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.展开更多
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 surf...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.展开更多
In this paper,a crystal plasticity model considering the irradiation effect based on the thermal activation theory is established.The evolutions of screw dislocations,edge dislocations,and stacking fault tetrahedrals(...In this paper,a crystal plasticity model considering the irradiation effect based on the thermal activation theory is established.The evolutions of screw dislocations,edge dislocations,and stacking fault tetrahedrals(SFTs)(induced by irradiation)are included into the model.The interactions between dislocations and irradiation-induced SFTs are also considered.The 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 copper.The 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 copper.Especially for polycrystalline copper,the simulation results are in good agreement with the experimental data.展开更多
文摘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.
基金This work was supported by the Natural Science Foundation of Hu＇nan Province （Grant No. 00JJY2072） the Foundation of Educational Committee of Hu＇nan Province （Grant No. 01B019）.
文摘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.
基金The support of the National Natural Science Foundation of China(NSFC)under Grant No.11202114Beijing Higher Education Young Elite Teacher Project under Grant No.YETP0156Tsinghua University Initiative Scientific Research Program under Grant No.2019Z08QCX06 are gratefully acknowledged。
文摘In this paper,a crystal plasticity model considering the irradiation effect based on the thermal activation theory is established.The evolutions of screw dislocations,edge dislocations,and stacking fault tetrahedrals(SFTs)(induced by irradiation)are included into the model.The interactions between dislocations and irradiation-induced SFTs are also considered.The 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 copper.The 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 copper.Especially for polycrystalline copper,the simulation results are in good agreement with the experimental data.
