Molecular Dynamics Simulations of the Time Evolution of Irradiation Induced Defects

2007 ◽  
Author(s):  
Daniel Şopu ◽  
Mihai A. Gîrţu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Dynamics Simulations ◽  
Induced Defects ◽  
Irradiation Induced Defects

scholarly journals Microstructure formation and macroscopic dynamics of ferrofluid emulsion in rotating magnetic field

2018 ◽  
Vol 185 ◽  
pp. 09004 ◽  
Author(s):  
Anastasia Kolesnikova ◽  
Arthur Zakinyan ◽  
Yuri Dikansky
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
Field Strength ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Formation Process ◽  
Rotating Magnetic Field ◽  
Microstructure Formation ◽  
Water Emulsion ◽  
Dynamics Simulations

The ferrofluid-in-water emulsion has been produced and studied. The microstructure formation in a flat layer of such emulsion under the action of in-plane rotating magnetic field has been observed. Several microstructure types have been found such as chain-like aggregates, disc-like clusters, branching and space-occupying structures. The time evolution of the formation process has been analysed. The revealed microstructures have been computationally investigated by molecular dynamics simulations. The microstructure dynamics in ferrofluid emulsions manifests itself in macroscopic mechanical effects. We analysed the appearance of macroscopic torque on a ferrofluid emulsion sample in a rotating magnetic field. The value of the torque has been measured as a function of magnetic field strength and frequency.

First Principles Molecular Dynamics Studies of a-Si and a-Si:H

1993 ◽  
Vol 297 ◽  
Author(s):  
P.A. Fedders
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Energy Gap ◽  
Dangling Bonds ◽  
Dynamics Simulations ◽  
Induced Defects ◽  
First Principles Molecular Dynamics

We give a brief description of the various classes of molecular dynamics simulations and then describe what we have learned from our simulations recently. This includes information on the nature of defects in a-Si:H including positions in the energy gap and localization, relaxation and rearrangement effects, light induced defects, and the motion of H atoms and Si dangling bonds.

Dynamics in the BMIM PF6/acetonitrile mixtures observed by femtosecond optical Kerr effect and molecular dynamics simulations

2020 ◽  
Vol 22 (42) ◽  
pp. 24544-24554
Author(s):  
Kamil Polok ◽  
Matthieu Beisert ◽  
Adam Świątek ◽  
Nishith Maity ◽  
Piotr Piatkowski ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Kerr Effect ◽  
Optical Kerr Effect ◽  
Frequency Domains ◽  
Dynamics Simulations ◽  
Signal Time ◽  
Made In

We have measured the the optical Kerr effect signal time evolution up to 4 ns for mixtures of BMIM PF6 ionic liquid and acetonitrile. Analysis was made in the time and frequency domains with help of molecular dynamics simulations.

scholarly journals Molecular Dynamics Simulations of Heavy Ion Induced Defects in SiC Schottky Diodes

2018 ◽  
Vol 18 (3) ◽  
pp. 481-483 ◽  
Author(s):  
Arto Javanainen ◽  
Henrique Vazquez Muinos ◽  
Kai Nordlund ◽  
Flyura Djurabekova ◽  
Kenneth F. Galloway ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Schottky Diodes ◽  
Heavy Ion ◽  
Dynamics Simulations ◽  
Induced Defects

Molecular Dynamics Simulations of the Interactions of Excited Electrons

1989 ◽  
Vol 157 ◽  
Author(s):  
A. M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Electron Gas ◽  
Excited Electron ◽  
Collective Behaviour ◽  
Electron Interaction ◽  
Quantum Mechanical ◽  
Quantum Mechanical Representation ◽  
Dynamics Simulations

ABSTRACTIn this work the processes of electron-electron interaction taking place in a highly excited electron gas are analyzed on the basis of molecular dynamics simulations. The time evolution of the system is described by using either classic mechanics or a quantum mechanical representation. New aspects of the collective behaviour of the particles are born out by the simulations.

Microscopic Nature of Nature Light Induced Defects

1998 ◽  
Vol 507 ◽  
Author(s):  
R. Biswas ◽  
B. C. Pana
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bond Angle ◽  
Dangling Bonds ◽  
Defect Complexes ◽  
Dynamics Simulations ◽  
Induced Defects

ABSTRACTMolecular dynamics simulations find light-induced metastable defects to be silicon dangling bonds accompanied by (Si-H)2 defect complexes that have two Si-H bonds. These complexes are formed by pairs of hydrogen breaking a silicon bond. This supports the model of Branz. These defects are the analogue of the H2* defect in c-Si and their energy correlates with the bond-angle strain. Several features of annealing including E-field induced effects are well accounted for by the (Si-H)2 defect.

Dipropargyl ether bisphenol A based boron-containing polymer: synthesis, characterization and molecular dynamics simulations of the resulting pyrolysis and carbonization

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3390-3398 ◽  
Author(s):  
N. Gao ◽  
X. Jiang ◽  
Y. H. Liu
Keyword(s):  
Molecular Dynamics ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Small Molecule ◽  
Md Simulation ◽  
Polymer Synthesis ◽  
Color Code ◽  
Pyrolysis Products ◽  
Dynamics Simulations

The time evolution of major pyrolysis products including small-molecule species of a dipropargyl ether bisphenol A based novel boron-containing polymer was examined via ReaxFF-MD simulation (Color code: C, grey; O, red; H, white; B, yellow).

The Atomistic and Quantum Mechanical Origins of Light-Induced Defects in a-Si

1992 ◽  
Vol 258 ◽  
Author(s):  
P. A. Fedders ◽  
Y. Fu ◽  
D. A. Drabold
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Mechanical Model ◽  
Quantum Mechanical ◽  
Dangling Bond ◽  
Localized State ◽  
Dynamics Simulations ◽  
Staebler Wronski Effect ◽  
Induced Defects

ABSTRACTWe present an atomistic and quantum mechanical model of light-induced defects (the Staebler-Wronski effect). The model is based in part on our observations of molecular dynamics simulations with an ab initio code and requires a change in the charge of a well localized state in the gap, such as a dangling bond, to nucleate the new defects. Besides the new defects, a substantial rearrangement of the supercell is observed.

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