Defect generation in nano-twinned, nano-grained and single crystal Cu systems caused by wear: A molecular dynamics study

2010 ◽  
Vol 63 (11) ◽  
pp. 1116-1119 ◽  
Author(s):  
L. Yue ◽  
H. Zhang ◽  
D.Y. Li
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Defect Generation

A reactive molecular dynamics study on the anisotropic sensitivity in single crystal α-cyclotetramethylene tetranitramine

RSC Advances ◽  
2015 ◽  
Vol 5 (12) ◽  
pp. 8609-8621 ◽  
Author(s):  
Ting-Ting Zhou ◽  
Yan-Geng Zhang ◽  
Jian-Feng Lou ◽  
Hua-Jie Song ◽  
Feng-Lei Huang
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Shock Compression ◽  
Slip Plane ◽  
Reactive Molecular Dynamics ◽  
Cyclotetramethylene Tetranitramine

Anisotropic sensitivity is related to the different intermolecular steric arrangements across the slip plane induced by shock compression along various orientations.

scholarly journals Molecular Dynamics Simulation of Crack Propagation in Single-Crystal Aluminum Plate with Central Cracks

2017 ◽  
Vol 2017 ◽  
pp. 1-12 ◽  
Author(s):  
Jun Ding ◽  
Lu-sheng Wang ◽  
Kun Song ◽  
Bo Liu ◽  
Xia Huang
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Crack Propagation ◽  
Strain Rate ◽  
Single Crystal ◽  
Crack Length ◽  
Crack Growth ◽  
Plastic Yield ◽  
Model Size ◽  
Dislocation Multiplication

The crack propagation process in single-crystal aluminum plate (SCAP) with central cracks under tensile load was simulated by molecular dynamics method. Further, the effects of model size, crack length, temperature, and strain rate on strength of SCAP and crack growth were comprehensively investigated. The results showed that, with the increase of the model size, crack length, and strain rate, the plastic yield point of SCAP occurred in advance, the limit stress of plastic yield decreased, and the plastic deformability of material increased, but the temperature had less effect and sensitivity on the strength and crack propagation of SCAP. The model size affected the plastic deformation and crack growth of the material. Specifically, at small scale, the plastic deformation and crack propagation in SCAP are mainly affected through dislocation multiplication and slip. However, the plastic deformation and crack propagation are obviously affected by dislocation multiplication and twinning in larger scale.

scholarly journals Molecular Dynamics Analysis of SiC Single Crystal Materials

2018 ◽  
Vol 227 ◽  
pp. 01002
Author(s):  
Wei Li
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
State Density ◽  
Semiconductor Materials ◽  
Dynamics Analysis ◽  
Microscopic Mechanism ◽  
Element Doping ◽  
New Generation ◽  
Materials Studio ◽  
Semiconductor Conductivity

SiC is modeled as a new generation of semiconductor materials because of its excellent properties. The 6H-SiC is modeled by Materials Studio. The band and state density of 6H-SiC are analyzed. In addition, 6H-SiC Substrate, the AL element doping, from the microscopic mechanism, analyzed the 6H-SiC semiconductor conductivity.

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.

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