scholarly journals Correlation between IR peak position and bond parameter of silica glass: Molecular dynamics study on fictive temperature (cooling rate) effect

2018 ◽  
Vol 101 (12) ◽  
pp. 5419-5427 ◽  
Author(s):  
Jiawei Luo ◽  
Yuxing Zhou ◽  
Carlo G. Pantano ◽  
Seong H. Kim
Keyword(s):  
Molecular Dynamics ◽  
Cooling Rate ◽  
Silica Glass ◽  
Peak Position ◽  
Rate Effect ◽  
Fictive Temperature ◽  
Bond Parameter

scholarly journals Effect of cooling rate on structural transformations in Ti-Al-V nanoalloy: molecular dynamics study

2021 ◽  
Vol 2052 (1) ◽  
pp. 012038
Author(s):  
N Yu Sdobnyakov ◽  
V M Samsonov ◽  
V S Myasnichenko ◽  
P M Ershov ◽  
A N Bazulev ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Size Effect ◽  
Cooling Rate ◽  
Tight Binding ◽  
Structural Transformations ◽  
Rate Effect ◽  
Binding Potential ◽  
Cooling Rates ◽  
Thermally Induced ◽  
Local Structures

Abstract Using the isothermal molecular dynamics and the tight-binding potential, crystallization of Ti6Al4V nanodroplets was simulated. The objects of the research consisted of 2869 atoms, including 172 Al atoms and 115 V ones. The OVITO program was employed to recognize local structures and nanophases arisen in the course of cooling nanoalloy with the cooling rates of 0.1 and 0.4 K/ps. We have found that the cooling rate effect on the structure of the Ti6Al4V nanoalloy and the thermally induced structural transformations is much more pronounced than the size effect.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

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