The Simulation Research of Nano-Indentation Based on the Molecular Dynamics

The work in the optimization of the simulation of nanoindentation based on the molecular dynamics was mainly introduced in this paper. One optimization method, freeze atoms method was proposed according to the characteristics of nanoindentation process itself, then did the simulation calculation through the use of freeze atoms method and the traditional calculation method, It was found that the difference between simulation results and experimental results of hardness decreased gradually with enlarge the scale of molecular dynamics simulation (with increase of the indentation depth), from 32.39% of 5nm decreased to 14.6% of 25nm. By comparison, it was found that the optimized algorithm could improve the efficiency of simulation in large-scale molecular dynamics simulation., confirmed the correctness and effectiveness of freeze atoms method.

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Nano-Indentation Simulation Study Based on Parallel Computing

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.500.696 ◽

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.

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

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.513-517.113 ◽

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.

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Molecular dynamics simulation of phase transformations in silicon monocrystals due to nano-indentation

Nanotechnology ◽

10.1088/0957-4484/11/3/307 ◽

2000 ◽

Vol 11 (3) ◽

pp. 173-180 ◽

Cited By ~ 249

Author(s):

W C D Cheong ◽

L C Zhang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Phase Transformations ◽

Dynamics Simulation ◽

Nano Indentation

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Large scale molecular dynamics simulation of self-assembly processes in short and long chain cationic surfactants

Physical Chemistry Chemical Physics ◽

10.1039/a905216j ◽

1999 ◽

Vol 1 (23) ◽

pp. 5277-5290 ◽

Cited By ~ 90

Author(s):

J.-B. Maillet ◽

V. Lachet ◽

Peter V. Coveney

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Self Assembly ◽

Cationic Surfactants ◽

Large Scale ◽

Dynamics Simulation ◽

Long Chain

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Study on Interface Structure of Cu/Al Clad Plates by Roll Casting

Metals ◽

10.3390/met8100770 ◽

2018 ◽

Vol 8 (10) ◽

pp. 770 ◽

Cited By ~ 4

Author(s):

Qinghua Chang ◽

Jingpei Xie ◽

Aixia Mao ◽

Wenyan Wang

Keyword(s):

Molecular Dynamics ◽

Electron Microscope ◽

Molecular Dynamics Simulation ◽

Large Scale ◽

Aluminum Atom ◽

Simulation Software ◽

Dynamics Simulation ◽

Aluminum Composite ◽

Atom Diffusion ◽

Heating And Cooling

Large scale Atomic/Molecular dynamic Parallel Simulator (LAMMPS) molecular dynamics simulation software was used to simulate the copper and aluminum atom diffusion and changes of interface during heating and cooling process of copper and aluminum composite panels. The structures of the interface were characterized through scanning electron microscope (SEM), X-ray diffraction (XRD), and transmission electron microscope (TEM), and the mechanical properties were also tested. The simulation results show that the diffusion rate of copper atom is higher than that of aluminum atom, and that the CuAl2 radial distribution function of the interface at 300 K is consistent with that of pure CuAl2 at room temperature. At 930 K, t = 50 ps Cu atoms spread at a distance of approximately four Al lattice constants around the Al layer, and Al atoms spread to about half a lattice constant distance to the Cu layer. The experimental results show that the thickness of the interface in copper–aluminum composite plate is about 1 μm, and only one kind of CuAl2 with tetragonal phase structure is generated in the interface, which corresponds with the result of molecular dynamics simulation.

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