Ab initiomolecular dynamics simulation of femtosecond laser-induced structural modification in vitreous silica

2003 ◽  
Vol 68 (21) ◽  
Author(s):  
S. Sen ◽  
J. E. Dickinson
Keyword(s):  
Femtosecond Laser ◽  
Structural Modification ◽  
Vitreous Silica ◽  
Dynamics Simulation

MOLECULAR DYNAMICS SIMULATION ON HYDROGEN STORAGE IN METALLIC NANOPARTICLES

2009 ◽  
Vol 08 (01n02) ◽  
pp. 39-42 ◽  
Author(s):  
HIROSHI OGAWA ◽  
AKINORI TEZUKA ◽  
HAO WANG ◽  
TAMIO IKESHOJI ◽  
MASAHIKO KATAGIRI
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
Metallic Nanoparticles ◽  
Structural Modification ◽  
Structural Features ◽  
Dynamics Simulation ◽  
Metallic Nanoparticle ◽  
Hydrogen Atoms ◽  
Diffusion Of Hydrogen ◽  
Storage Properties

Hydrogen storage in a metallic nanoparticle was simulated by classical molecular dynamics. Distribution of hydrogen atoms inside nanoparticle was investigated by changing length and energy parameters of metal– H bonds. Hydrogen atoms diffused into the particle and distributed homogeneously in case of weak metal– H bonds. In case of strong metal– H bonds, a hydrogen-rich surface layer was observed which suppresses the inward diffusion of hydrogen atoms. Structural modification of nanoparticle accompanied by grain boundary formation due to hydrogen loading was also observed. These variations in dynamical and structural features are considered to affect the hydrogen storage properties in nanoparticles.

Atomic Charge Transfer and Ensemble Selection inMolecular Dynamics Simulation of Vitreous Silica

2010 ◽  
Vol 26 (06) ◽  
pp. 1651-1656
Author(s):  
DING Yuan-Fa ◽  
◽  
ZHANG Yue ◽  
ZHANG Da-Hai ◽  
LI Zhong-Ping
Keyword(s):  
Charge Transfer ◽  
Atomic Charge ◽  
Vitreous Silica ◽  
Dynamics Simulation ◽  
Ensemble Selection

Multiscale Investigation of Thickness Dependent Melting Thresholds of Nickel Film Under Femtosecond Laser Heating

2018 ◽  
Author(s):  
Pengfei Ji ◽  
Mengzhe He ◽  
Yiming Rong ◽  
Yuwen Zhang ◽  
Yong Tang
Keyword(s):  
Molecular Dynamics ◽  
Femtosecond Laser ◽  
Multiscale Simulation ◽  
Nickel Film ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Model Description ◽  
Temperature Model ◽  
Laser Material Processing ◽  
Two Temperature

A multiscale modeling that integrates electronic scale ab initio quantum mechanical calculation, atomic scale molecular dynamics simulation, and continuum scale two-temperature model description of the femtosecond laser processing of nickel film at different thicknesses is carried out in this paper. The electron thermophysical parameters (heat capacity, thermal conductivity, and electron-phonon coupling factor) are calculated from first principles modeling, which are further substituted into molecular dynamics and two-temperature model coupled energy equations of electrons and phonons. The melting thresholds for nickel films of different thicknesses are determined from multiscale simulation. Excellent agreement between results from simulation and experiment is achieved, which demonstrates the validity of modeled multiscale framework and its promising potential to predict more complicate cases of femtosecond laser material processing. When it comes to process nickel film via femtosecond laser, the quantitatively calculated maximum thermal diffusion length provides helpful information on choosing the film thickness.

Structural Modification of PECVD As50S50 Chalcogenide-Glass Films by Femtosecond Laser Radiation

2018 ◽  
Vol 124 (5) ◽  
pp. 741-747 ◽  
Author(s):  
A. V. Romashkin ◽  
A. A. Murzanev ◽  
A. M. Kiselev ◽  
A. I. Korytin ◽  
M. A. Kudryashov ◽  
...  
Keyword(s):  
Laser Radiation ◽  
Femtosecond Laser ◽  
Chalcogenide Glass ◽  
Structural Modification ◽  
Femtosecond Laser Radiation ◽  
Glass Films
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