Molecular Dynamics Study of Orientation-dependent Tensile Properties of Si Nanowires with Native Oxide: Surface Stress and Surface Energy Effects

2021 ◽  
Author(s):  
Sina Zare Pakzad ◽  
Mohammad Nasr Esfahani ◽  
B. Erdem Alaca
Keyword(s):  
Molecular Dynamics ◽  
Surface Energy ◽  
Tensile Properties ◽  
Surface Stress ◽  
Native Oxide ◽  
Oxide Surface ◽  
Si Nanowires

Arrays of Au Nanoparticles on Si Formed by Nanoindentation and a Simple Thermal/Wipe-Off Technique

2011 ◽  
Vol 700 ◽  
pp. 141-144
Author(s):  
Avi Shalav ◽  
Sherman Wong ◽  
Simon Ruffell ◽  
Robert G. Elliman
Keyword(s):  
Au Nanoparticles ◽  
Inert Atmosphere ◽  
Native Oxide ◽  
Oxide Surface ◽  
Si Nanowires ◽  
Si Substrate ◽  
Si Substrates ◽  
Ordered Arrays ◽  
Native Oxides ◽  
Almost All

This study demonstrates a novel technique for the fabrication of ordered arrays of Au rich nanoparticles on a Si substrate. Si substrates, with their native oxides intact, are pre-patterned using nanoindentation to create regions on the surface that readily alloy at higher temperatures with a thin thermally evaporated Au layer. Larger Au rich particles are observed to form at the indentation sites after high temperature annealing in an inert atmosphere. After mechanical wiping, the Au rich particles lying within the indentation sites remain while almost all the particles on the native oxide surface are readily removed. Using PECVD techniques, multi-prong Si nanowires are shown to grow from the remaining arrays of Au rich particles.

Molecular Dynamics Studies of Surface Nucleation and Crystal Growth of Si on SiO2 Substrates

2005 ◽  
Vol 899 ◽  
Author(s):  
Byoung-Min Lee ◽  
Hong Koo Baik ◽  
Takahide Kuranaga ◽  
Shinji Munetoh ◽  
Teruaki Motooka
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Crystal Growth ◽  
Surface Energy ◽  
Md Simulations ◽  
Lower Surface ◽  
Surface Nucleation ◽  
Lower Surface Energy ◽  
Potential Parameters ◽  
Si Thin Film

AbstractMolecular dynamics (MD) simulations of atomistic processes of nucleation and crystal growth of silicon (Si) on SiO2 substrate have been performed using the Tersoff potential based on a combination of Langevin and Newton equations. A new set of potential parameters was used to calculate the interatomic forces of Si and oxygen (O) atoms. It was found that the (111) plane of the Si nuclei formed at the surface was predominantly parallel to the surface of MD cell. The values surface energy for (100), (110), and (111) planes of Si at 77 K were calculated to be 2.27, 1.52, and 1.20 J/m2, respectively. This result suggests that, the nucleation leads to a preferred (111) orientation in the poly-Si thin film at the surface, driven by the lower surface energy.

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.

Revisiting Bangham's law of adsorption-induced deformation: changes of surface energy and surface stress

2016 ◽  
Vol 18 (14) ◽  
pp. 9788-9798 ◽  
Author(s):  
Gennady Y. Gor ◽  
Noam Bernstein
Keyword(s):  
Surface Energy ◽  
Surface Stress ◽  
P Adsorption

Adsorption-induced deformation has to be described in terms of the change of the surface stress Δfand not the surface energy Δγ. The former explains both expansion and contraction.

scholarly journals Comparative Studies on Water Self-Diffusivity Confined in Graphene Nanogap: Molecular Dynamics Simulation

2016 ◽  
Author(s):  
Mohammad Moulod ◽  
Gisuk Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Energy ◽  
Water Transport ◽  
Surface Interactions ◽  
Bulk Water ◽  
Water Desalination ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Interatomic Potentials

Fundamental understanding of the water in graphene is crucial to optimally design and operate the sustainable energy, water desalination, and bio-medical systems. A numerous atomic-scale studies have been reported, primarily articulating the surface interactions (interatomic potentials) between the water and graphene. However, a systematic comparative study among the various interatomic potentials is rare, especially for the water transport confined in the graphene nanostructure. In this study, the effects of different interatomic potentials and gap sizes on water self-diffusivity are investigated using the molecular dynamics simulation at T = 300 K. The water is confined in the rigid graphene nanogap with the various gap sizes Lz = 0.7 to 4.17 nm, using SPC/E and TIP3P water models. The water self-diffusivity is calculated using the mean squared displacement approach. It is found that the water self-diffusivity in the confined region is lower than that of the bulk water, and it decreases as the gap size decreases and the surface energy increases. Also, the water self-diffusivity nearly linearly decreases with the increasing surface energy to reach the bulk water self-diffusivity at zero surface energy. The obtained results provide a roadmap to fundamentally understand the water transport properties in the graphene geometries and surface interactions.

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