Mechanical behavior of MoS2 nanotubes under compression, tension, and torsion from molecular dynamics simulations

2012 ◽  
Vol 112 (12) ◽  
pp. 123510 ◽  
Author(s):  
Eric W. Bucholz ◽  
Susan B. Sinnott
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Mos2 Nanotubes ◽  
Dynamics Simulations

scholarly journals Molecular dynamics simulations of the mechanical behavior of alumina coated aluminum nanowires under tension and compression

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 14353-14359
Author(s):  
Yudi Rosandi ◽  
Hoang-Thien Luu ◽  
Herbert M. Urbassek ◽  
Nina Gunkelmann
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Alumina Coatings ◽  
Tension And Compression ◽  
Dynamics Simulations

Alumina coatings increase the ductility of aluminum nanowires by reorganization of the Al–O layer and stabilization of bonds.

Modelling the Mechanical Behavior of Polymer-Based Nanocomposites

2012 ◽  
Vol 730-732 ◽  
pp. 543-548
Author(s):  
Alexandre Correia ◽  
S. Mohsen Valashani ◽  
Francisco Pires ◽  
Ricardo Simões
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Aspect Ratio ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Initial Orientation ◽  
Fiber Concentration ◽  
Experimental Knowledge ◽  
Dynamics Simulations ◽  
Two Parameters

Molecular dynamics simulations were employed to analyze the mechanical properties of polymer-based nanocomposites with varying nanofiber network parameters. The study was focused on nanofiber aspect ratio, concentration and initial orientation. The reinforcing phase affects the behavior of the polymeric nanocomposite. Simulations have shown that the fiber concentration has a significant effect on the properties, with higher loadings resulting in higher stress levels and higher stiffness, matching the general behavior from experimental knowledge in this field. The results also indicate that, within the studied range, the observed effect of the aspect ratio and initial orientation is smaller than that of the concentration, and that these two parameters are interrelated.

scholarly journals Pressure-induced amorphization in the nanoindentation of single crystalline silicon

RSC Advances ◽  
2017 ◽  
Vol 7 (3) ◽  
pp. 1357-1362 ◽  
Author(s):  
Jing Han ◽  
Song Xu ◽  
Jiapeng Sun ◽  
Liang Fang ◽  
Hua Zhu
Keyword(s):  
Molecular Dynamics ◽  
Phase Transformation ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Silicon Surface ◽  
Large Scale ◽  
Crystalline Silicon ◽  
Single Crystalline Silicon ◽  
Single Crystalline ◽  
Dynamics Simulations

Large-scale molecular dynamics simulations of nanoindentation on a (100) oriented silicon surface were performed to investigate the mechanical behavior and phase transformation of single crystalline silicon.

scholarly journals Molecular dynamics simulations of mechanical behavior in nanoscale ceramic–metallic multilayer composites

2017 ◽  
Vol 5 (5) ◽  
pp. 306-313 ◽  
Author(s):  
Mohsen Damadam ◽  
Shuai Shao ◽  
Iman Salehinia ◽  
Georges Ayoub ◽  
Hussein M. Zbib
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Multilayer Composites ◽  
Dynamics Simulations

scholarly journals The Molecular dynamics simulations of the mechanical behavior of nanostructured and amorphous Al80Ti15Ni5 alloy

2020 ◽  
Author(s):  
Alexandre Melhorance Barboza ◽  
Ivan Napoleão Bastos ◽  
Luis César Rodríguez Aliaga
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Atomic Structure ◽  
Amorphous Material ◽  
Young Modulus ◽  
Grain Boundary Sliding ◽  
Deformation Mechanisms ◽  
Interatomic Potentials ◽  
Dynamics Simulations

Classical deformation mechanisms based on crystalline defects of metallic polycrystals are not entirely suitable to describe the mechanical behavior of nanocrystalline and glassy materials. Their inherent complexity creates a real challenge to understand the acting physical phenomena. Thus, the molecular dynamics approach becomes interesting because it allows evaluating the mechanical properties and its related atomic structure. To study the atomic structure's influence on the deformation mechanisms at the nanoscale level of the Al80Ti15Ni5 alloy, molecular dynamics simulations, and post-processing techniques were used in the present work. The results revealed a significant dependency between the Young modulus and the atomic structure. Moreover, the type of structure, i.e., nanocrystalline or amorphous, governs the deformation mechanism type. For the nanocrystalline alloy, grain boundary sliding and diffusion seem to be the dominant deformation processes followed by the less essential emissions of partial dislocations from the grain boundaries. Concerning the amorphous material, the shear transformation zones begin to form in the elastic regime evolving to shear bands, these being the main mechanisms involved in the deformation process. The results also indicate the amorphous structure as a lower limit-case of the nanocrystal. The Al80Ti15Ni5 elastic moduli values were below expectations; for this reason, the effects of unary and ternary interatomic potentials were evaluated for each element.

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