Macromolecular structural evolution of polyimide chains during large-ratio uniaxial fiber orientation process revealed by molecular dynamics simulation

2020 ◽  
Vol 756 ◽  
pp. 137847
Author(s):  
Daolei Lin ◽  
Ming Jiang ◽  
Shengli Qi ◽  
Dezhen Wu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Fiber Orientation ◽  
Structural Evolution ◽  
Dynamics Simulation ◽  
Orientation Process ◽  
Large Ratio

scholarly journals Plasticity-mediated collapse and recrystallization in hollow copper nanowires: a molecular dynamics simulation

2016 ◽  
Vol 7 ◽  
pp. 228-235 ◽  
Author(s):  
Amlan Dutta ◽  
Arup Kumar Raychaudhuri ◽  
Tanusri Saha-Dasgupta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Time Scales ◽  
Hollow Structure ◽  
Structural Evolution ◽  
Dynamics Simulation ◽  
Copper Nanowires ◽  
Slow Recovery ◽  
Thermal Stability Of ◽  
Hollow Copper

We study the thermal stability of hollow copper nanowires using molecular dynamics simulation. We find that the plasticity-mediated structural evolution leads to transformation of the initial hollow structure to a solid wire. The process involves three distinct stages, namely, collapse, recrystallization and slow recovery. We calculate the time scales associated with different stages of the evolution process. Our findings suggest a plasticity-mediated mechanism of collapse and recrystallization. This contradicts the prevailing notion of diffusion driven transport of vacancies from the interior to outer surface being responsible for collapse, which would involve much longer time scales as compared to the plasticity-based mechanism.

Molecular Dynamics Simulation Study of the Structural Evolution in the Cu-Ni Coalescence Induced by Ni Heterocluster

2011 ◽  
Vol 299-300 ◽  
pp. 395-398
Author(s):  
Guo Jian Li ◽  
Qiang Wang ◽  
Ying Jie Zhang ◽  
Yong Ze Cao ◽  
Ji Cheng He
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Temperature ◽  
Simulation Study ◽  
Structural Evolution ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Different Temperatures

Molecular dynamics with an embedded atom method was used to study the coalescence of heteroclusters at different temperatures. The coalescences between heteroclusters and homoclusters were compared. The results showed that: the coalesced complex of two liquid heteroclusters separated into two small droplets at or above a certain temperature which was much higher than the melting temperature of each cluster. When the temperature was lower than the value, the ordered alignment on the close packed (111) facet was induced by Ni cluster. These phenomena did not occur during the homoclusters coalescence.

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