Molecular Dynamics Study on Glass Transitions in Atactic-Polypropylene Bulk and Freestanding Thin Films

2010 ◽  
Vol 114 (15) ◽  
pp. 4955-4963 ◽  
Author(s):  
Xiang Yu ◽  
Rongliang Wu ◽  
Xiaozhen Yang
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Glass Transitions ◽  
Atactic Polypropylene

The Study on Young's Modulus of Multilayered Cu/Ni Multilayered Nano Thin Films by Molecular Dynamics Simulation

2014 ◽  
Vol 513-517 ◽  
pp. 113-116
Author(s):  
Jen Ching Huang ◽  
Fu Jen Cheng ◽  
Chun Song Yang
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Strain Rate ◽  
Young’S Modulus ◽  
Potential Function ◽  
Dynamics Simulation ◽  
System Temperature ◽  
Simulation Results

The Youngs modulus of multilayered nanothin films is an important property. This paper focused to investigate the Youngs Modulus of Multilayered Ni/Cu Multilayered nanoThin Films under different condition by Molecular Dynamics Simulation. The NVT ensemble and COMPASS potential function were employed in the simulation. The multilayered nanothin film contained the Ni and Cu thin films in sequence. From simulation results, it is found that the Youngs modulus of Cu/Ni multilayered nanothin film is different at different lattice orientations, temperatures and strain rate. After experiments, it can be found that the Youngs modulus of multilayered nanothin film in the plane (100) is highest. As thickness of the thin film and system temperature rises, Youngs modulus of multilayered nanothin film is reduced instead. And, the strain rate increases, the Youngs modulus of Cu/Ni multilayered nanothin film will also increase.

Molecular dynamics in thin films of isotactic poly(methylmethacrylate) – revisited

2007 ◽  
Vol 353 (47-51) ◽  
pp. 4330-4333 ◽  
Author(s):  
A. Serghei ◽  
L. Hartmann ◽  
F. Kremer
Keyword(s):  
Thin Films ◽  
Molecular Dynamics

Crystal Growth of Silicon Thin Films on Glass by Excimer Laser Annealing: A Molecular-Dynamics Study

2006 ◽  
Vol 45 (5B) ◽  
pp. 4344-4346 ◽  
Author(s):  
Shinji Munetoh ◽  
Takahide Kuranaga ◽  
Byoung Min Lee ◽  
Teruaki Motooka ◽  
Takahiko Endo ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Crystal Growth ◽  
Excimer Laser ◽  
Laser Annealing ◽  
Excimer Laser Annealing ◽  
Silicon Thin Films

scholarly journals Phase Transition in Iron Thin Films Containing Coherent Twin Boundaries: A Molecular Dynamics Approach

Materials ◽  
2020 ◽  
Vol 13 (16) ◽  
pp. 3631 ◽  
Author(s):  
Binjun Wang ◽  
Yunqiang Jiang ◽  
Chun Xu
Keyword(s):  
Thin Films ◽  
Phase Transition ◽  
Molecular Dynamics ◽  
Free Surface ◽  
Transition Temperature ◽  
Film Thickness ◽  
Martensitic Phase ◽  
Martensitic Transition ◽  
Twin Boundaries ◽  
Martensitic Phase Transition

Using molecular dynamics (MD) simulation, the austenitic and martensitic phase transitions in pure iron (Fe) thin films containing coherent twin boundaries (TBs) have been studied. Twelve thin films with various crystalline structures, thicknesses and TB fractions were investigated to study the roles of the free surface and TB in the phase transition. In the austenitic phase transition, the new phase nucleates mainly at the (112)bcc TB in the thicker films. The (111¯)bcc free surface only attends to the nucleation, when the film is extremely thin. The austenitic transition temperature shows weak dependence on the film thickness in thicker films, while an obvious transition temperature decrease is found in a thinner film. TB fraction has only slight influence on the austenitic temperature. In the martensitic phase transition, both the (1¯10)fcc free surface and (111)fcc TB attribute to the new body-center-cubic (bcc) phase nucleation. The martensitic transition temperature increases with decreased film thickness and TB fraction does not influent the transition temperature. In addition, the transition pathways were analyzed. The austenitic transition obeys the Burgers pathway while both the Kurdjumov–Sachs (K–S) and Nishiyama–Wassermann (N–W) relationship are observed in the martensitic phase transition. This work may help to understand the mechanism of phase transition in the Fe nanoscaled system containing a pre-existing defect.

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