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Showing 1 to 20 of 79 for “"Kinetic Monte Carlo"”.
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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 …
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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 …
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Development of Kinetic Monte Carlo Code to Study Oxygen Mobility in Lanthanum-doped Ceria
… of this study was to develop a generalized Kinetic Monte Carlo code to study oxygen mobility in lanthanum-doped cerium oxide, and to demonstrate this code as a validation tool by simulating oxygen diffusion and comparing the results with experimental data to confirm the so-called lanthanum …
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An off-lattice kinetic Monte Carlo method for the investigation of grain boundary kinetic processes
Kinetic Monte Carlo (Kc) methods have the potential to extend the accessible timescales of off-lattice atomistic simulations beyond the limits of molecular dynamics by making use of transition state theory and parallelization. However, it is a challenge to identify a complete catalog of events …
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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 …
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Disorder and nanopatterning in ordered binary alloys: in situ ion irradiation and kinetic Monte Carlo simulation
… these and other disordering behaviors through a kinetic Monte Carlo method. For simplicity, we focus these investigations on two-dimensional, ordered AB alloys featuring various first and second neighbor ordering energies. Disorder is imposed in these simulated alloys through manipulation of …
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Off-lattice kinetic Monte Carlo methods and the Fe-H system: saddle-points, symmetry, and coroutines
… we apply, enhance, and extend the off-lattice kinetic Monte Carlo (OLKMC) method. The motivation for our research was building a general simulation framework, capable of modelling the complex interactions between crystal defects and hydrogen (H) in iron (Fe), into the timescales required to …
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A hybrid model of ion-induced syrface modification with prompt molecular dynamics and lattice-free kinetic Monte Carlo diffusion
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2022-04-06 without embargo terms
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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 …
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Fission Gas Transport and Its Interaction With Irradiation Induced Defects in Lanthanum Doped Ceria
… simulation codes being developed with a kinetic Monte Carlo model. These experimental results include size and size distributions of dislocation loops, voids and gas bubble structures created by irradiation. More importantly, this systematic experimental work has provided key insights …
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FIRST-PRINCIPLES SIMULATIONS OF SOLID STATE BATTERY MATERIALS
… the framework of density functional theory and kinetic Monte Carlo. The density functional theory simulations use fundamental quantum mechanics along with some approximations to produce accurate models of real materials. A smaller portion of the work uses kinetic Monte Carlo to provide …
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Novel precipitate structures in alloys under irradiation
… different from each other. Then we develop a new kinetic Monte Carlo model, which includes the generation, recombination, and sink elimination of irradiation-induced point defects, as well as ballistic mixing. With this tool we explore the possibility of using point-defect sinks to alter the …
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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 …
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Simulation der Nanostrukturbildung in Alkali-dotierten Fullerenschichten
… dynamics, empirical molecular dynamics, Monte-Carlo calculations as well as other methods. The doped fullerene layers show the highest superconducting critical temperature among organic superconductors. A new electrochemical method of synthesis of potassium and rubidium fullerides has …
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Metastability of Magnetic Nanoparticles in Magnetization Relaxation with Different Dynamics and Distributions of Magnetic Anisotropy
… requires an extremely long computational time in kinetic Monte Carlo simulations. Therefore, we use an advanced algorithm adapted from the Monte Carlo with absorbing Markov chain algorithm for the Ising model in order to study the Blume-Capel model with size distributions. We modeled the particle …
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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 …
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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 …
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Hydrogen in transition metal doped transparent conductive oxide SnO₂
First-principles, thermodynamic, and kinetic Monte Carlo methods are used to study the behavior of hydrogen defects in doped-tin oxides. The calculated results indicate that Mo-, W-, Nb-, F-doped SnO2 are the best doped-tin oxides at reducing hydrogen solubility in their matrices. We expect these …
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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 …
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Low Energy Ion Beam Synthesis of Si Nanocrystals for Nonvolatile Memories - Modeling and Process Simulations
… synthesis is modeled with the help of a tailored kinetic Monte Carlo code that combines a detailed kinetic description of phase separation on atomic level with the required degree of abstraction that is necessary to span the timescales involved. Large ensembles of Si NCs were simulated reaching …
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