Papers by Keyword: EAM Potential

Abstract: Variety of interatomic potentials for magnesium can be found in the literature. Result of computer simulations can be slightly different depending on used potential. Particularly, twin boundary structure with the lowest energy can be different in a frame of different models. Comparison of several popular embedded-atom method potentials is provided. It is shown that either reflection or glide structure of twin boundary has the lowest energy for different potentials.

Abstract: The atomistic-scale cold welding processes for metallic nanowires (NWs) are studied using embedded-atom molecular dynamics (MD) simulations. The mechanical behavior and structural evolution of the FCC metallic nanowires, including Au, Ag, and Cu materials, that experienced a mechanical stretching break and solid-phase pressure welding process, were investigated. The welding temperatures (T_w) ranging from 100 to 900 K were systemically investigated on the effects of welding strength. The ratio of welding strength, R_ws, defined as the ratio between the welding strength and the original yield strength of NWs, was employed to identify the welding quality. Simulation results show that the R_ws of Au NWs is better than those of Ag and Cu welded at room temperature; however, for welding at high temperatures (600~900 K) the R_ws value of Ag NWs is the best. The R_ws values of Au NWs using cold welding show less variance than with high temperature welding, reflecting that the application of cold-welding on the Au NWs is highly feasible. The R_ws values for NWs with small diameters are generally higher than those with large diameters. The breaking places of the tensile test for the post-welded NWs didnt occur at the welding region, indicating that the broken wires can be robustly reconnected through solid-phase mechanically-assisted welding methods.

Abstract: Morphology and mechanical resonse of copper nanoparticles with defects have been simulated by means of molecular dynamics simulation. The embedded atom method potential for copper was used to express the interaction of atoms. Four types of model samples were prepared and about 37,000 atoms were contained in each sample. Two of them are cubic shape with {100} surfaces, in which vacancies or interstitials are introduced. The other two samples are once melted and solidified particles with nearly spherical surfaces. The atomic structure is controlled by cooling rate, and crystalline and amorphous structures are realized. Shear and tetragonal strains are applied to the samples and stress-strain relations for the samples are derived. Mechanical damping and internal friction were evaluated from the free decaying oscillations by releasing static strains.

Abstract: Nowadays, the nano-machining process is used to produce high quality finished surfaces with precise form accuracy. To understand and analyze the chip formation mechanism of nano-machining process on an atomistic scale, since the experimentation is not an easy task, numerical simulation such as molecular dynamic (MD) simulation is a very useful method. In this paper, MD simulation of the nano-metric cutting of single-crystal copper was performed with a single crystal diamond tool. The model was solved with both pair wise Morse potential function and embedded atom method (EAM) potential to simulate the inter-atomic force between the work-piece and a rigid tool. The chip formation mechanism, dislocation generation, tool forces and generated temperature were investigated. Results show that the Morse potential cannot perform an appropriate defect formation and plastic deformation in nano-metric cutting of metals. Also, tool forces in Morse potential are more than the forces in EAM potential. Furthermore, the fluctuations of resultant forces in Morse potential are greater than that of EAM. In addition, using many-body interaction potentials like EAM can lead to substantial changes in surface energies, elastic-plastic properties and atomic displacement, compared with the pair-wise potentials like Morse. Finally, the atomic displacement investigation shows that in EAM potential study, only the atoms in a local region near the cutting process are displaced, but in Morse potential a large portion of atoms has affected during cutting process. Subsequently, the chip temperature in EAM potential is more than that of Morse potential.

Abstract: Today, there is a need to understand the micro mechanism of material removal to achieve a better roughness in ultra precision machining (UPM). The conventional finite element method becomes impossible to use because the target region and grids are very tiny. In addition, FEM cannot consider the micro property of the material such as atomic defect and dislocation. As an alternative, molecular dynamics (MD) simulation is significantly implemented in the field of nano-machining and nano-tribological problems to investigate deformation mechanism like work hardening, stick-slip phenomenon, frictional resistance and surface roughness [1]. One of the machining parameters than can affect nano-cutting deformation and the machined surface quality is tool nose radius [2]. In this paper molecular dynamics simulations of the nano-metric cutting on single-crystal copper were performed with the embedded atom method (EAM). To investigate the effect of tool nose radius, a comparison was done between a sharp tool with no edge radius and tools with a variety of edge radii. Tool forces, coefficient of friction, specific energy and nature of material removal with distribution of dislocations were simulated. Results show that in the nano-machining process, the tool nose radius cannot be ignored compared with the depth of cut and the edge of tool can change micro mechanism of chip formation. It appears that a large edge radius (relative to the depth of cut) of the tool used in nano-metric cutting, provides a high hydrostatic pressure. Thus, the trust force and frictional force of the tool is raised. In addition, increasing the tool edge radius and the density of generated dislocation in work-piece is scaled up that is comparable with TEM photographs [6].

Abstract: Molecular dynamics (MD) simulation was performed to study the stress induced grain boundary migration caused by the interaction of dislocations with a grain boundary. The simulation was carried out in a Ni block (295020 atoms) with a Σ = 5 (210) grain boundary and an embedded atom potential for Ni was used for the MD calculation. Stress was provided by indenting a diamond indenter and the interaction between Ni surface and diamond indenter was assumed to have a fully repulsive force to emulate a traction free surface. Results showed that the indentation nucleated perfect dislocations and the dislocations produced stacking faults in the form of a parallelepiped tube. The parallelepiped tube was comprised of four {111} slip planes and it contained two pairs of parallel dislocations with Shockley partials. The dislocations propagated along the parallelepiped slip planes and fully merged onto the Σ = 5 (210) grain boundary without emitting a dislocation on the other grain. The interaction of the dislocations with the grain boundary induced the migration of the grain boundary plane in the direction normal to the boundary plane and the migration continued as long as the successive dislocations merged onto the grain boundary plane. The detailed mechanism of the conservative motion of atoms at the grain boundary was associated with the geometric feature of the Σ = 5 (210) grain boundary.