Study on Young’s modulus of metallic nanowires using classical molecular dynamics simulations

2020 ◽  
Author(s):  
Soumya Saswati Sarangi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Metallic Nanowires ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

Mechanical Properties of Hydrogen Functionalized Graphyne - A Molecular Dynamics Investigation

2012 ◽  
Vol 472-475 ◽  
pp. 1813-1817 ◽  
Author(s):  
Yu Lin Yang ◽  
Zhe Yong Fan ◽  
Ning Wei ◽  
Yong Ping Zheng
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Young’S Modulus ◽  
Mechanical Performance ◽  
Young's Modulus ◽  
High Strength ◽  
Strength And Stiffness ◽  
Dynamics Simulations ◽  
Structure Engineering

In this paper the mechanical properties of a series of hydrogen functionalized graphyne are investigated through acting tensile loads on the monolayer networks. Molecular dynamics simulations are performed to calculate the fracture strains and corresponding maximum forces for pristine graphyne along both armchair and zigzag directions. Furthermore, hydrogen functionalized graphynes with different functionalization sites are analyzed to investigate the effect of functionlization on the mechanical performance. Finally, Young's modulus of all the investigated architectures are computed. The obtained results show that monolayer graphyne is mechanically stable with high strength and stiffness, and the mechanical performance can be tuned through structure engineering and functionalization.

On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

2014 ◽  
Vol 16 (39) ◽  
pp. 21135-21143 ◽  
Author(s):  
Richard I. Ainsworth ◽  
Jamieson K. Christie ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.

Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions

2008 ◽  
Vol 121 (5-6) ◽  
pp. 321-326 ◽  
Author(s):  
Hassan K. Khartabil ◽  
Marilia T. C. Martins-Costa ◽  
Philippe C. Gros ◽  
Yves Fort ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations
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