Structural evolution of the silicon nanowire via molecular dynamics simulations: the double-strand atomic chain and the monatomic chain

2014 ◽  
Vol 85 (3) ◽  
pp. 323-329 ◽  
Author(s):  
Feng-Chao Wang ◽  
Ya-Pu Zhao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowire ◽  
Structural Evolution ◽  
Atomic Chain ◽  
Dynamics Simulations ◽  
Monatomic Chain

New molecular insights into the stability of Ni–Pd hollow nanoparticles

2017 ◽  
Vol 4 (10) ◽  
pp. 1679-1690 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Esmat Mehrjouei ◽  
Amir Nasser Shamkhali ◽  
Mohsen Abbaspour ◽  
Sirous Salemi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Behavior ◽  
Molecular Dynamics Simulations ◽  
Structural Evolution ◽  
Hollow Nanoparticles ◽  
The Stability ◽  
Dynamics Simulations

Molecular dynamics simulations were used to investigate the structural evolution and thermal behavior of Ni–Pd hollow nanoparticles.

The Unravelling of Open-Ended Single Walled Carbon Nanotubes Using Molecular Dynamics Simulations

2011 ◽  
Vol 133 (2) ◽  
Author(s):  
Tarek Ragab ◽  
Cemal Basaran
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Single Walled Carbon Nanotubes ◽  
Atomic Chain ◽  
Single Walled Carbon ◽  
Different Temperatures ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

The unravelling of (10, 10) and (18, 0) single-walled carbon nanotubes (SWCNTs) is simulated using molecular dynamics simulations at different temperatures. Two different schemes are proposed to simulate the unravelling; completely restraining the last atom in the chain and only restraining it in the axial direction. The forces on the terminal atom in the unravelled chain in the axial and radial directions are reported till the separation of the atomic chain from the carbon nanotube structure. The force-displacement relation for a chain structure at different temperatures is calculated and is compared to the unravelling forces. The axial stresses in the body of the carbon nanotube are calculated and are compared to the failure stresses of that specific nanotube. Results show that the scheme used to unravel the nanotube and the temperature can only effect the duration needed before the separation of some or all of the atomic chain from the nanotube, but does not affect the unravelling forces. The separation of the atomic chain from the nanotube is mainly due to the impulsive excessive stresses in the chain due to the addition of a new atom and rarely due to the steady stresses in the chain. From the simulations, it is clear that the separation of the chain will eventually happen due to the closing structure occurring at the end of the nanotube that would not be possible in multiwalled nanotubes.

Structural evolution of TiAl during rapid solidification processing revealed by molecular dynamics simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (60) ◽  
pp. 54763-54767 ◽  
Author(s):  
Peng-tao Li ◽  
Yan-Qing Yang ◽  
Wei Zhang ◽  
Xian Luo ◽  
Na Jin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rapid Solidification ◽  
Structural Evolution ◽  
Rapid Solidification Processing ◽  
Solidification Processing ◽  
Dynamics Simulations

In this paper, the processes of rapid solidification in TiAl was investigated by molecular dynamics simulations.

scholarly journals Probing High-Pressure Structural Evolution in Polyurea with In Situ Energy-Dispersive X-ray Diffraction and Molecular Dynamics Simulations

2021 ◽  
Vol 54 (2) ◽  
pp. 597-608
Author(s):  
Tyler Eastmond ◽  
Jing Hu ◽  
Vahidreza Alizadeh ◽  
Rostislav Hrubiak ◽  
Jay Oswald ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulations ◽  
Structural Evolution ◽  
Energy Dispersive ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dynamics Simulations
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