Study of the Effects of Cutting Parameters on Poly-Silicon Nano Machining

2014 ◽  
Vol 697 ◽  
pp. 369-372 ◽  
Author(s):  
Ying Zhu ◽  
Zhi Xiang ◽  
Ling Ling Xie ◽  
Yin Cheng Zhang ◽  
Jian Cun Zhao
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Cutting Force ◽  
Cutting Parameters ◽  
Dynamics Simulation ◽  
Current Status ◽  
Workpiece Surface ◽  
Poly Silicon ◽  
Simulating Calculation ◽  
Cutting Velocity

The current status of nanofabrication briefly reviewed, then molecular dynamics model of poly-silicon is founded on micro-nanoscale with molecular dynamics method, in which several typical defects are distributed reasonably. Molecular dynamics simulation of nanocutting process is conducted according to the simulation model. Keeping the other conditions remain unchanged, simulating calculation is made by reasonably changing cutting parameters such as cutting velocity and cutting depth, through which the changes of the morphology structure of workpiece surface,cutting force and system potential energy are observed. The simulation results are compared and studied, then the influence laws of each parameter on morphology structure of workpiece surface, cutting force and system potential energy are analyzed. Based on this, the mechanism of poly-silicon nanomachining is discussed .

The Nano-Cutting Mechanism Research of Polysilicon Based on Molecular Dynamics

2013 ◽  
Vol 690-693 ◽  
pp. 2559-2562
Author(s):  
Ying Zhu ◽  
Shun He Qi ◽  
Zhi Xiang ◽  
Ling Ling Xie
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Cutting Force ◽  
Cutting Process ◽  
Dynamics Simulation ◽  
Cutting Mechanism ◽  
Nanometric Cutting ◽  
Mechanism Research ◽  
Atom Position ◽  
Dynamics Method

Molecular dynamics model of the polysilicon material under the micro/nanoscale is established by using molecular dynamics method, make variety of the typical defects distribute to the polysilicon model reasonable and relax the simulation model, obtain the system potential energy curves in the relaxation process and the atomic location figure after the relaxation. Conduct molecular dynamics simulation of nanometric cutting process relying on the development of simulation program, get instant atom position image and draw the cutting force curve. Discusses the typical defects impact on the polycrystalline silicon nanometric cutting process, those mainly include cutting force changes in the cutting process, potential energy changes and processed surface quality etc.

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

2021 ◽  
Vol 23 (9) ◽  
pp. 5236-5243
Author(s):  
Ying Hu ◽  
Chao Xu ◽  
Linfeng Ye ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Surface Hopping ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

Molecular Dynamics Study on the Impact of the Cutting Depth to the Titanium Nanometric Cutting

2014 ◽  
Vol 536-537 ◽  
pp. 1431-1434 ◽  
Author(s):  
Ying Zhu ◽  
Yin Cheng Zhang ◽  
Shun He Qi ◽  
Zhi Xiang
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Cutting Force ◽  
Simulation Study ◽  
Cutting Process ◽  
Work Piece ◽  
Cutting Depth ◽  
Nanometric Cutting ◽  
The Impact

Based on the molecular dynamics (MD) theory, in this article, we made a simulation study on titanium nanometric cutting process at different cutting depths, and analyzed the changes of the cutting depth to the effects on the work piece morphology, system potential energy, cutting force and work piece temperature in this titanium nanometric cutting process. The results show that with the increase of the cutting depth, system potential energy, cutting force and work piece temperature will increase correspondingly while the surface quality of machined work piece will decrease.

scholarly journals Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

2019 ◽  
Vol 21 (1) ◽  
pp. 409-417 ◽  
Author(s):  
Daniel C. Elton ◽  
Michelle Fritz ◽  
Marivi Fernández-Serra
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Path Integral ◽  
Liquid Water ◽  
Density Functional ◽  
Energy Surface ◽  
Dynamics Simulation ◽  
Functional Theory

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.

Annealing study of amorphous bulk and nanoparticle iron using molecular dynamics simulation

2014 ◽  
Vol 28 (23) ◽  
pp. 1450155 ◽  
Author(s):  
P. H. Kien ◽  
M. T. Lan ◽  
N. T. Dung ◽  
P. K. Hung
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Md Simulations ◽  
Amorphous Structure ◽  
Dynamics Simulation ◽  
Structural Defects ◽  
Crystal Lattices ◽  
Annealing Study ◽  
Amorphous States ◽  
Short Time

Annealing study of amorphous bulk and nanoparticle iron at temperatures from 500 K to 1000 K has been carried out using molecular dynamics (MD) simulations. The simulation is performed for models containing 104 particles Fe at both crystalline and amorphous states. We determine changes of the potential energy, pair radial distribution function (PRDF) and distribution of coordination number (DCN) as a function of annealing time. The calculation shows that the aging slightly reduces the potential energy of system. This result evidences that the amorphous sample undergoes different quasi-equilibrated states during annealing. Similar trend is observed for nanoparticles sample. When the samples are annealed at high temperatures we observe the crystallization in both bulk and nanoparticle. In particular, the system undergoes three stages. At first stage the relaxation proceeds slowly so that the energy of system slightly decreases and the samples structure remains amorphous. Within second stage a structural transformation occurs which significantly changes PRDF and DCN for the relatively short time. The energy of the system is dropped considerably and the amorphous structure transforms into the crystalline. Finally, the crystalline sample undergoes the slow relaxation which reduces the energy of system and eliminates structural defects in crystal lattices.

Molecular Dynamics Simulation on the Out-of Plane Thermal Conductivity of Single-Crystal Carbon Thin Films

2009 ◽  
Vol 60-61 ◽  
pp. 430-434 ◽  
Author(s):  
Xing Li Zhang ◽  
Zhao Wei Sun ◽  
Guo Qiang Wu
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Film Thickness ◽  
Single Crystal ◽  
Diamond Crystal ◽  
Dynamics Simulation ◽  
Crystal Direction

In this article, we select corresponding Tersoff potential energy to build potential energy model and investigate the thermal conductivities of single-crystal carbon thin-film. The equilibrium molecular dynamics (EMD) method is used to calculate the nanometer thin film thermal conductivity of diamond crystal at crystal direction (001), and the non-equilibrium molecular dynamics (NEMD) is used to calculate the nanometer thin film thermal conductivity of diamond crystal at crystal direction (111). The results of calculations demonstrate that the nanometer thin film thermal conductivity of diamond crystal is remarkably lower than the corresponding bulk experimental data and increase with increasing the film thickness, and the nanometer thin film thermal conductivity of diamond crystal relates to film thickness linearly in the simulative range. The nanometer thin film thermal conductivity also demonstrates certain regularity with the change of temperature. This work shows that molecular dynamics, applied under the correct conditions, is a viable tool for calculating the thermal conductivity of nanometer thin films.

MOLECULAR-DYNAMICS SIMULATION OF RADIATION DAMAGE ON COPPER CLUSTERS

2000 ◽  
Vol 11 (05) ◽  
pp. 1025-1032
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Kinetic Energy ◽  
Potential Energy ◽  
Radiation Damage ◽  
Potential Energy Function ◽  
Dynamics Simulation ◽  
External Radiation ◽  
Empirical Potential ◽  
Copper Clusters

The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5–50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.

scholarly journals Molecular dynamics simulation of multi-pass nano-grinding process

2018 ◽  
Vol 178 ◽  
pp. 03016
Author(s):  
Nikolaos E. Karkalos ◽  
Angelos P. Markopoulos
Keyword(s):  
Molecular Dynamics ◽  
Material Removal ◽  
Cutting Tools ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Grinding Process ◽  
Grinding Forces ◽  
Workpiece Surface ◽  
Abrasive Grains ◽  
Quality Surface

Grinding involves the use of a large number of micrometric abrasive grains in order to remove material from workpiece surface efficiently and finally render a high quality surface. More specifically, grinding in the nano-metric level serves for attaining nano-level surface quality by removing several layers of atoms from the workpiece surface. The abrasive grains act as individual cutting tools, performing primarily material removal but also induce alterations in the subsurface regions. In order to study the nano-grinding process, Molecular Dynamics (MD) method is particularly capable to provide comprehensive observations of the process and its outcome. In this study, MD simulations of multi-pass grinding for copper substrates, using two abrasive grains, are performed. After the simulations are carried out, results concerning grinding forces and temperatures are presented and discussed.

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