Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 20 of 32 for “"Kinetic Monte Carlo (KMC)"”.
-
Atomistic modeling and simulations of 2D materials : chemical vapor deposition, nanoporous defects, force-field development, wetting, and friction
… using chemical vapor deposition (CVD). Combining kinetic Monte Carlo (KMC) simulations and a chemical engineering transport model, I am able to predict the experimentally-observed shape and size evolution of the MoS₂ morphology inside a CVD reactor. Second, I address the challenge of solving the …
-
Atomistic model of void nucleation and growth during electromigration
… BAM calculations to guide the construction of a kinetic Monte Carlo (KMC) model of void nucleation and growth during electromigration. Our KMC code includes the effects of grain boundaries, grain boundary junctions, stress biased vacancy formation, current biased vacancy diffusion, and …
-
Sintering of small particles
… by a lack of understanding of the processing kinetics that lead to the accelerated sintering phenomena. To better understand the role of surface diffusion, and the effect that system enthalpies of mixing have on inter-particle neck formation, a 3D kinetic monte carlo (KMC) model was proposed …
-
Plastic Instability Due to Collective Dislocation Effect in Portevin-Le Châtelier Effect and Dislocation Nucleation
… a moving dislocation has been studied using the Kinetic Monte Carlo (KMC) simulation of tensile and creep tests. The importance of dislocation interaction in the plastic instability of the PLC effect has also been studied by using a multi-dislocation system. In the study of the cooperative …
-
An Off-Lattice Kinetic Monte Carlo Framework For Long-Time Atomistic Simulations
… goal of this thesis is to develop an off-lattice Kinetic Monte Carlo (KMC) framework to simulate the atomistic dynamics of materials at extreme conditions over long time scales. Despite the dramatic increase in computational power over the last few decades, rigorous approaches such as classical …
-
Development of advanced numerical algorithms for kinetic and dynamic simulations of irradiated systems : kinetic Monte Carmelo and dislocation dynamics
… in the Multiscale Modeling Approach, namely, kinetic Monte Carlo (kMC) and Dislocation Dynamics (DD). The first one aims to describe the diffusion and accumulation of de¬fects created in Radiation Damage, and the second follows the evolution of an ensemble of dislocations responding under some …
-
Improving radiation resistance of solid solutions by addition of defect trapping solutes: Atomistic simulations and continuum modeling
… from atomic scale simulation. Traditional Kinetic Monte Carlo (KMC) simulations are widely used to model diffusion of defects and solute. However, they are inefficient in solute-trapping systems. We developed an accelerated KMC algorithm and demonstrated its benefits in a modified Cu-Ag …
-
Shape Evolution of Nanostructures by Thermal and Ion Beam Processing
… pathways of nanostructure shape transformations, kinetic Monte Carlo (KMC) simulations are the method of choice. Since the employed KMC code is founded on a cellular automaton principle, the spatio-temporal development of lattice-based N-particle systems (N up to several million) can be followed …
-
Investigation of Static and Dynamic Reaction Mechanisms at Interfaces and Surfaces Using Density Functional Theory and Kinetic Monte Carlo Simulations
… models will provide valuable thermodynamic and kinetic information. This information can be utilized in the development of large-scale models (such as kinetic Monte Carlo simulations) of the microstructural evolution of reactor components. Accurate modelling is an essential tool for the …
-
Surface Oxidation and Dissolution of Metal Nanocatalysts in Acid Medium
… mechanism must be prevented. A versatile 3-D kinetic Monte Carlo (KMC) code is developed to study the degradation and dealloying in nanocatalysts. The results on the degradation of Pt nanoparticles under different potential regimes demonstrate that the dissolution depends on the potential path …
-
I. Kinetic Modeling of Surface Reactions II. Computational Design of Organic Semiconductors
… moment closure methods to simulate the chemical kinetics of surface reactions. For systems with static disorder in the rate constants and short-range correlation in the densities of reactants, we propose the half heterogeneous pair approximation (HHPA). Combining the intuitions of the mean-field …
-
Atomistic Simulation Of Plasma Interaction With Plasma Facing Components In Fusion Reactors
… reactors. This research uses molecular dynamics, kinetic Monte Carlo and binary collision approximation methods to model fusion relevant material bombarded by energetic particles to investigate retention, deposition, sputtering, erosion, blistering effects, diffusion, and so on.</p> <p>The …
-
Multi-scale modelling of atomic layer deposition
… film. Using multi-scale modelling of ALD, the kinetics of reactions at the growing surface is connected to experimental data. In this thesis, we use density functional theory (DFT) method to simulate more realistic models for the growth of HfO2 from Hf(N(CH3)2)4/H2O and HfCl4/H2O and for Al2O3 …
-
Phase-equilibrium-mediated assembly of colloidal nanoparticles
… structure and formation dynamics of CNPs: (1) a kinetic Monte Carlo (KMC) algorithm for cluster formation in microscopic dimensions and spinodal decomposition of homogeneous mixture of CNPs in mesoscopic scale, (2) a self-consistent mean-field (SCMF) model for surface-directed separation of a …
-
Multiscale models of the metalorganic vapor phase epitaxy process
… the physics of actual deposition processes. A Kinetic Monte Carlo (KMC) model is developed in order to simulate surface morphology during epitaxial growth. Computational methods, such as binary trees, are used to improve the computational efficiency of the KMC algorithm. To extend the …
-
Geometric Algorithms and Data Structures for Simulating Diffusion Limited Reactions
… which can be calculated accurately using kinetic Monte Carlo simulations. Studies have found that physical dose correlates with biological dose, but exhibits a very complex relationship that is not yet well understood. Generally speaking, the calculation of biological dose involves four …
-
Density based kinetic Monte Carlo methods
… verbreitete Methode auf dieser Skala ist die Kinetic Monte Carlo (KMC) Methode. Basierend auf einer sorgfältigen Analyse wurden Möglichkeiten aufgezeigt, um die KMC Methode bzgl. Rechengeschwindigkeit zu optimieren. Besonderes Gewicht wurde dabei auf den technologisch wichtigen Fall höherer …
-
Nanoscale modeling of materials: post deposition morphological evolution of fcc metal surfaces
… 1 13) and Cu(1 1 19) surfaces is studied using kinetic Monte Carlo (KMC) simulations. These results show excellent agreement with experimental data, highlighting the role of mass transport along step edges, and also showing the validity of tools like KMC which aims at bridging the gap in length …
-
Modeling of Steel Laser Cutting Process Using Finite Element, Machine Learning, and Kinetic Monte Carlo Methods
… in the laser cutting process; and (3) employ kinetic Monte Carlo (kMC) simulation to simulate the resultant microstructures in the laser cutting process. Specifically, in the finite element model, a laser beam was applied to the model with the parameters of the laser’s power, cut speed, and …
-
Atomistic simulations of driven alloys: a study of effective temperature models for low and high temperature applications
… SPD. The second part of the thesis employs kinetic Monte Carlo (KMC) simulations to investigate the evolution of moderately immiscible alloys (Ω=0.33 eV/atom) during irradiation at elevated temperatures. The effective temperature of these systems is shown to scale with the forcing intensity …
Page 1 of 2