Investigation of Plasticity in Silicon Nanowires by Molecular Dynamics Simulations

2011 ◽  
Vol 465 ◽  
pp. 89-92 ◽  
Author(s):  
J. Guénolé ◽  
Julien Godet ◽  
Sandrine Brochard
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
Dislocation Loops ◽  
Si Nanowires ◽  
Edge Reconstruction ◽  
Empirical Potentials ◽  
Schmid Factor ◽  
Dynamics Simulations ◽  
Semi Empirical

We have performed molecular dynamics simulations on silicon nanowires (Si-NW) with [001] axis and square section. The forces are modeled by well-tested semi-empirical potentials. First we investigated the edge reconstruction of Si nanowires. Then, we studied the behavior of the NW when submitted to compression stresses along its axis. At low temperature (300K), we observed the formation of dislocation loops with a Burgers vector 1/2 [10-1]. These dislocations slip in the unexpected {101} planes having the largest Schmid factor.

Size-Dependent Elasticity of Silicon Nanowires

2009 ◽  
Vol 60-61 ◽  
pp. 315-319 ◽  
Author(s):  
W.W. Zhang ◽  
Qing An Huang ◽  
H. Yu ◽  
L.B. Lu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
First Principles ◽  
Si Nanowires ◽  
Size Dependent ◽  
Reconstructed Surfaces ◽  
Strain Relationship ◽  
Dynamics Simulations ◽  
Good Agreement

Molecular dynamics simulations are carried out to characterize the mechanical properties of [001] and [110] oriented silicon nanowires, with the thickness ranging from 1.05nm to 3.24 nm. The nanowires are taken to have ideal surfaces and (2×1) reconstructed surfaces, respectively. A series of simulations for square cross-section Si nanowires have been performed and Young’s modulus is calculated from energy–strain relationship. The results show that the elasticity of Si nanowires is strongly depended on size and surface reconstruction. Furthermore, the physical origin of above results is analyzed, consistent with the bond loss and saturation concept. The results obtained from the molecular dynamics simulations are in good agreement with the values of first-principles. The molecular dynamics simulations combine the accuracy and efficiency.

Thermal Conductivity in Thin Silicon Nanowires with Rough Surfaces by Molecular Dynamics Simulations

2010 ◽  
Author(s):  
Xueming Yang ◽  
Albert C. To ◽  
Jane W. Z. Lu ◽  
Andrew Y. T. Leung ◽  
Vai Pan Iu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
Rough Surfaces ◽  
Thin Silicon ◽  
Dynamics Simulations

scholarly journals Plastic Deformation Behavior of Bi-Crystal Magnesium Nanopillars with a { 10 1 ¯ 2 } Twin Boundary under Compression: Molecular Dynamics Simulations

Materials ◽  
2019 ◽  
Vol 12 (5) ◽  
pp. 750
Author(s):  
Xiaoyue Yang ◽  
Shuang Xu ◽  
Qingjia Chi
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Molecular Dynamics Simulations ◽  
Twin Boundary ◽  
Basal Slip ◽  
Boundary Migration ◽  
Plastic Deformation Process ◽  
Plastic Deformation Behavior ◽  
Schmid Factor ◽  
Dynamics Simulations

In this study, molecular dynamics simulations were performed to study the uniaxial compression deformation of bi-crystal magnesium nanopillars with a { 10 1 ¯ 2 } twin boundary (TB). The generation and evolution process of internal defects of magnesium nanopillars were analyzed in detail. Simulation results showed that the initial deformation mechanism was mainly caused by the migration of the twin boundary, and the transformation of TB into (basal/prismatic) B/P interface was observed. After that, basal slip as well as pyramidal slip nucleated during the plastic deformation process. Moreover, a competition mechanism between twin boundary migration and basal slip was found. Basal slip can inhibit the migration of the twin boundary, and { 10 1 ¯ 1 } ⟨ 10 1 ¯ 2 ⟩ twins appear at a certain high strain level ( ε = 0.104). In addition, Schmid factor (SF) analysis was conducted to understand the activations of deformation modes.

scholarly journals Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

2014 ◽  
Vol 16 (21) ◽  
pp. 9760-9775 ◽  
Author(s):  
R. B. Gerber ◽  
D. Shemesh ◽  
M. E. Varner ◽  
J. Kalinowski ◽  
B. Hirshberg
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Recent Progress ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Semi Empirical ◽  
Trajectory Simulations

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

Molecular dynamics simulations of wafer bonding

2001 ◽  
Vol 681 ◽  
Author(s):  
Kurt Scheerschmidt
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Wafer Bonding ◽  
Tight Binding ◽  
Tight Binding Approximation ◽  
Elementary Processes ◽  
Empirical Potentials ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Interface Structures

ABSTRACTMolecular dynamics simulations using empirical potentials have been employed to describe atomic interactions at interfaces created by the macroscopic wafer bonding process. Investigating perfect or distorted surfaces of different semiconductor materials as well as of silica enables one to study the elementary processes and the resulting defects at the interfaces, and to characterize the ability of the potentials used. Twist rotation due to misalignment and bonding over steps influence strongly the bondability of larger areas. Empirical potentials developed by the bond order tight-binding approximation include ∏-bonds and yield enhanced interface structures, energies, and transferability to new materials systems.

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