scholarly journals Molecular Dynamics Simulations of Deformation Mechanisms in the Mechanical Response of Nanoporous Gold

Materials ◽  
2020 ◽  
Vol 13 (9) ◽  
pp. 2071
Author(s):  
Mohammad Nasr Esfahani ◽  
Masoud Jabbari
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Load Transfer ◽  
Nanoporous Gold ◽  
Deformation Mechanisms ◽  
Shape Effect ◽  
Pore Shape ◽  
Sensing Applications ◽  
Dynamics Simulations

The mechanical behaviour of nanoporous gold has so far been the subject of studies for bicontinuous morphologies, while the load transfer between ligaments is the primary challenge for using nanoporous structures—especially membranes with nanopores—in single-molecule sensors. This work studies the pore shape effect on deformation mechanisms of nanoporous gold membranes through molecular dynamics simulations. Tension and compression tests are carried out for nanoporous gold with circular, elliptical, square and hexagonal pore shapes. A significant pore shape effect on the mechanical properties is observed with distinct load transfer capabilities. A uniform stress transfer between ligaments constitutes a distinguished set of mechanical responses for structures with the hexagonal pore shape under tension, while a unique stress distribution in nanoporous with the circular pore shape introduces a high strength and ductile structure under compression. Further to shed light on the existing experimental observations, this work provides a comprehensive study on load transfer capabilities in the mechanical behaviour of nanoporous gold for sensing applications.

scholarly journals Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 28121-28129 ◽  
Author(s):  
Yanan Xu ◽  
Mingchao Wang ◽  
Ning Hu ◽  
John Bell ◽  
Cheng Yan
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Titanium Dioxide ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Tio2 Nanotubes ◽  
Amorphous Tio2 ◽  
Dynamics Simulations

The mechanical properties of titanium dioxide (TiO2) nanotubes are studied based on molecular dynamics simulations.

Molecular dynamics simulations of deformation mechanisms of amorphous polyethylene

Polymer ◽  
2010 ◽  
Vol 51 (25) ◽  
pp. 6071-6083 ◽  
Author(s):  
D. Hossain ◽  
M.A. Tschopp ◽  
D.K. Ward ◽  
J.L. Bouvard ◽  
P. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Deformation Mechanisms ◽  
Dynamics Simulations

Molecular dynamics simulation of thermo-mechanical behaviour of elastomer cross-linked via multifunctional zwitterions

2019 ◽  
Vol 21 (38) ◽  
pp. 21615-21625 ◽  
Author(s):  
Naveed Athir ◽  
Ling Shi ◽  
Sayyed Asim Ali Shah ◽  
Zhiyu Zhang ◽  
Jue Cheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Mechanical Response ◽  
Polymer Chains ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Dynamics Simulations

Coarse-grained (CG) molecular dynamics simulations have been employed to study the thermo-mechanical response of a physically cross-linked network composed of zwitterionic moieties and fully flexible elastomeric polymer chains.

scholarly journals Influence of Temperature on Mechanical Properties of Nanocrystalline 316L Stainless Steel Investigated via Molecular Dynamics Simulations

Materials ◽  
2020 ◽  
Vol 13 (12) ◽  
pp. 2803 ◽  
Author(s):  
Abdelrahim Husain ◽  
Peiqing La ◽  
Yue Hongzheng ◽  
Sheng Jie
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Grain Size ◽  
Stainless Steel ◽  
Molecular Dynamics Simulations ◽  
Yield Stress ◽  
316L Stainless Steel ◽  
Deformation Mechanisms ◽  
Grain Sizes ◽  
Dynamics Simulations

Molecular dynamics simulations were conducted to study the mechanical properties of nanocrystalline 316L stainless steel under tensile load. The results revealed that the Young’s modulus increased with increasing grain size below the critical average grain size. Two grain size regions were identified in the plot of yield stress. In the first region, corresponding to grain sizes above 7.7 nm, the yield stress decreased with increasing grain size and the dominant deformation mechanisms were deformation twinning and extended dislocation. In the second region, corresponding to grain sizes below 7.7 nm, the yield stress decreased rapidly with decreasing grain size and the dominant deformation mechanisms were grain boundary sliding and also grain rotation. The yield strength and Young’s modulus were both found to decrease with increasing temperature, which increased the interatomic distance and thereby decreased the interatomic bonding force.

scholarly journals The Plastic Deformation Mechanisms of hcp Single Crystals with Different Orientations: Molecular Dynamics Simulations

Materials ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 733
Author(s):  
Zhi-Chao Ma ◽  
Xiao-Zhi Tang ◽  
Yong Mao ◽  
Ya-Fang Guo
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Phase Transformation ◽  
Molecular Dynamics Simulations ◽  
Single Crystals ◽  
Deformation Mechanisms ◽  
Shear Stresses ◽  
Affecting Factors ◽  
Fcc Phase ◽  
Dynamics Simulations

The deformation mechanisms of Mg, Zr, and Ti single crystals with different orientations are systematically studied by using molecular dynamics simulations. The affecting factors for the plasticity of hexagonal close-packed (hcp) metals are investigated. The results show that the basal <a> dislocation, prismatic <a> dislocation, and pyramidal <c + a> dislocation are activated in Mg, Zr, and Ti single crystals. The prior slip system is determined by the combined effect of the Schmid factor and the critical resolved shear stresses (CRSS). Twinning plays a crucial role during plastic deformation since basal and prismatic slips are limited. The 101¯2 twinning is popularly observed in Mg, Zr, and Ti due to its low CRSS. The 101¯1 twin appears in Mg and Ti, but not in Zr because of the high CRSS. The stress-induced hcp-fcc phase transformation occurs in Ti, which is achieved by successive glide of Shockley partial dislocations on basal planes. More types of plastic deformation mechanisms (including the cross-slip, double twins, and hcp-fcc phase transformation) are activated in Ti than in Mg and Zr. Multiple deformation mechanisms coordinate with each other, resulting in the higher strength and good ductility of Ti. The simulation results agree well with the related experimental observation.

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