Coupled molecular dynamics-Monte Carlo model to study the role of chemical processes during laser ablation of polymeric materials

2007 ◽  
Vol 127 (8) ◽  
pp. 084705 ◽  
Author(s):  
Manish Prasad ◽  
Patrick F. Conforti ◽  
Barbara J. Garrison
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Laser Ablation ◽  
Monte Carlo Model ◽  
Polymeric Materials ◽  
Chemical Processes

scholarly journals Dose Rate Effects During Damage Accumulation in Silicon

1996 ◽  
Vol 438 ◽  
Author(s):  
M.-J. Caturla ◽  
T. Diaz de la Rubia
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Dose Rate ◽  
Heavy Ions ◽  
Damage Accumulation ◽  
Ion Irradiation ◽  
Monte Carlo Model ◽  
Dose Rate Effects ◽  
Rate Effects ◽  
Light Ions

AbstractWe combine molecular dynamics and Monte Carlo simulations to study damage accumulation and dose rate effects during irradiation of Silicon. We obtain the initial stage of the damage produced by heavy and light ions using classical molecular dynamics simulations. While heavy ions like As or Pt induce amorphization by single ion impact, light ions like B only produce point defects or small clusters of defects. The amorphous pockets generated by heavy ions are stable below room temperature and recrystallize at temperatures below the threshold for recrystallization of a planar amorphous-crystalline interface. The damage accumulation during light ion irradiation is simulated using a Monte Carlo model for defect diffusion. In this approach, we study the damage in the lattice as a function of dose and dose rate. A strong reduction in the total number of defects left in the lattice is observed for lower dose rates.

Role of Inclination Dependent Anisotropy on Boundary Populations during Two-Dimensional Grain Growth

2012 ◽  
Vol 715-716 ◽  
pp. 697-702
Author(s):  
Debashis Kar ◽  
Stephen D. Sintay ◽  
Gregory S. Rohrer ◽  
Anthony D. Rollett
Keyword(s):  
Monte Carlo ◽  
Random Distribution ◽  
Monte Carlo Model ◽  
Grid Method ◽  
Grain Boundary Character Distribution ◽  
Two Dimensional ◽  
Grain Boundary Character ◽  
Character Distribution ◽  
Boundary Character Distribution

A Monte Carlo model is presented, in which the interface anisotropy is primarily inclination dependent. A dual grid method is used to determine boundary inclination in discretized digital microstructures. Evolution of the grain boundary character distribution (GBCD) in polycrystalline systems, from an initially random distribution, is inversely correlated with the anisotropy in interfacial energy, as expected.

Modeling of Size Effects in Diffusion Driven Processes at Nanoscale - Large Atomic and Mesoscale Methods

2017 ◽  
Vol 12 ◽  
pp. 38-73
Author(s):  
Tomasz Wejrzanowski ◽  
Krzysztof Jan Kurzydlowski
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Free Surface ◽  
Size Effects ◽  
Experimental Studies ◽  
High Energy ◽  
Intergranular Phase ◽  
Wide Range ◽  
Microstructure Effect

The results of the studies presented here are devoted to understanding of microstructure effect on the processes and properties driven by diffusion. The role of various interfaces (intergranular, phase, free surface), as the high-energy defects, is underlined and investigated with special attention. The methodology relevant to analyses of the microstructural processes is first briefly presented. The capability and limitations of classical molecular dynamics, mesoscale Monte Carlo and cellular automaton techniques are described. Two examples of the diffusion driven processes analyzed at various length and time scale are shown: namely, grain growth in nanometallic materials and melting of thin embedded films. The modeling results are also accompanied with experimental studies. Thanks to application of numerical methods, models of relevant processes were proposed, which enabled to provide quantitative relationships between microstructure and the process kinetics. Such relationships can be later used for design of optimized materials for wide range of applications.

The role of the photochemical fragmentation in laser ablation: a molecular dynamics study

2001 ◽  
Vol 145 (3) ◽  
pp. 173-181 ◽  
Author(s):  
Yaroslava G. Yingling ◽  
Leonid V. Zhigilei ◽  
Barbara J. Garrison
Keyword(s):  
Molecular Dynamics ◽  
Laser Ablation

A simple Monte Carlo model for electron-probe quantitation

1992 ◽  
Vol 50 (2) ◽  
pp. 1674-1675
Author(s):  
Peter Duncumb
Keyword(s):  
Monte Carlo ◽  
Cross Section ◽  
Electron Scattering ◽  
Electron Probe ◽  
Monte Carlo Model ◽  
Correction Procedure ◽  
Backscatter Coefficient ◽  
X Ray ◽  
Monte Carlo Techniques

Since the early work of Bishop in the 1960's, many have used Monte Carlo techniques for studying the role of electron scattering in the X-ray production process, but the simulation of individual trajectories has always proved too slow to be of use for online analysis. The paper describes a simple model for calculating the distribution curves of ionisation with depth ϕ(ρz) for a variety of target conditions, which are then characterised by a type of exponential expression capable of much faster computation. This expression is built into a practical correction procedure which can be applied to the analysis of all elements from boron upwards.The Monte Carlo model uses a simple multiple scattering cross-section with 50-step trajectories. This cross-section is adjusted to give the correct variation of backscatter coefficient with target atomic number, as shown in Figure 1, and this is the only physical parameter which it is necessary to fit empirically.

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