scholarly journals Molecular Dynamics Simulation on Σ5 Grain Boundaries of Copper Bicrystal under Tensile and Shear Deformation

2014 ◽  
Vol 1651 ◽  
Author(s):  
Liang. Zhang ◽  
Cheng. Lu ◽  
Kiet. Tieu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundaries ◽  
Shear Deformation ◽  
Structural Unit ◽  
Maximum Tensile Stress ◽  
Dynamics Simulation ◽  
Deformation Simulation ◽  
Simulation Results ◽  
Related Process

ABSTRACTMolecular Dynamics simulation are employed to investigate the structures and mechanical behavior of both symmetric and asymmetric Σ5[0 0 1] tilt grain boundaries (GBs) of copper bicrystal under uniaxial tension and shear deformation. Simulation results indicate that the Σ5 asymmetric GBs can facet into their corresponding symmetric GB structures. The maximum tensile stress of symmetric GBs is higher than the asymmetric ones at both 10 K and 300 K, which suggests the symmetric GBs may have a more stable boundary structures. All the Σ5 GBs investigate in this study can migrate under the shear deformation with different velocity. The migration of Σ5 symmetric GBs is realized by uniform displacement of local atoms and rotation of the atomic group in “E” structural unit, while for the asymmetric GBs, the migration is identified to be a diffusion-related process result from local atoms shuffling.

scholarly journals The shear response of copper bicrystals with Σ11 symmetric and asymmetric tilt grain boundaries by molecular dynamics simulation

Nanoscale ◽  
2015 ◽  
Vol 7 (16) ◽  
pp. 7224-7233 ◽  
Author(s):  
Liang Zhang ◽  
Cheng Lu ◽  
Kiet Tieu ◽  
Xing Zhao ◽  
Linqing Pei
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Shear Deformation ◽  
High Strength ◽  
Stacking Fault ◽  
Boundary Plane ◽  
Dynamics Simulation ◽  
Grain Boundary Plane

The dissociated stacking fault from the grain boundary plane can increase ductility while retaining the high strength of the Cu bicrystal model under shear deformation.

The Study on Young's Modulus of Multilayered Cu/Ni Multilayered Nano Thin Films by Molecular Dynamics Simulation

2014 ◽  
Vol 513-517 ◽  
pp. 113-116
Author(s):  
Jen Ching Huang ◽  
Fu Jen Cheng ◽  
Chun Song Yang
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Strain Rate ◽  
Young’S Modulus ◽  
Potential Function ◽  
Dynamics Simulation ◽  
System Temperature ◽  
Simulation Results

The Youngs modulus of multilayered nanothin films is an important property. This paper focused to investigate the Youngs Modulus of Multilayered Ni/Cu Multilayered nanoThin Films under different condition by Molecular Dynamics Simulation. The NVT ensemble and COMPASS potential function were employed in the simulation. The multilayered nanothin film contained the Ni and Cu thin films in sequence. From simulation results, it is found that the Youngs modulus of Cu/Ni multilayered nanothin film is different at different lattice orientations, temperatures and strain rate. After experiments, it can be found that the Youngs modulus of multilayered nanothin film in the plane (100) is highest. As thickness of the thin film and system temperature rises, Youngs modulus of multilayered nanothin film is reduced instead. And, the strain rate increases, the Youngs modulus of Cu/Ni multilayered nanothin film will also increase.

Nano-Indentation Simulation Study Based on Parallel Computing

2012 ◽  
Vol 500 ◽  
pp. 696-701
Author(s):  
Ying Zhu ◽  
Sen Song ◽  
Ling Ling Xie ◽  
Shun He Qi ◽  
Qian Qian Liu
Keyword(s):  
Molecular Dynamics ◽  
Parallel Computing ◽  
Molecular Dynamics Simulation ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Parallel Computer ◽  
Nano Indentation ◽  
Simulation Results ◽  
The Impact ◽  
Simulation Time

This method of parallel computing into nanoindentation molecular dynamics simulation (MDS), the author uses a nine-node parallel computer and takes the single crystal aluminum as the experimental example, to implement the large-scale process simulation of nanoindentation. Compared the simulation results with experimental results is to verify the reliability of the simulation. The method improves the computational efficiency and shortens the simulation time and the expansion of scale simulation can significantly reduce the impact of boundary conditions, effectively improve the accuracy of the molecular dynamics simulation of nanoindentation.

Molecular Dynamics Simulation of Crystallization in an Amorphous Metal during Shear Deformation

2000 ◽  
Vol 39 (Part 2, No. 6B) ◽  
pp. L611-L613 ◽  
Author(s):  
Ryuichi Tarumi ◽  
Akio Ogura ◽  
Masayuki Shimojo ◽  
Kazuki Takashima ◽  
Yakichi Higo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Shear Deformation ◽  
Amorphous Metal ◽  
Dynamics Simulation
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