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Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 121 for “"atomistic simulations"”.
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Atomistic simulations of semiconductor and metallic nanoparticles
… Finally, in the last two chapters, classical MD simulations on gold and platinum nanoparticles and nanoalloys are reported, which have been performed to support the structural characterisation and analysis of synthesised gold and platinum nanoparticles. Within this framework, DFT calculations …
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Quantum chemistry and atomistic simulations of solid nitrides
… with the development of a computer program for atomistic simulations of crystals and related systems. The potential approach is based on crystal-chemical principles such as the bond length-bond strength relationship by Brown and Altermatt and the universal bonding energy relationship by Rose et …
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Atomistic simulations for material processes within multiscale method
Atomistic simulation technique such as first-principles, molecular dynamics and Monte Carlo methods has been recognised as a powerful engineering tool to design a new functional material. It serves as the most fundamental procedure to construct a reliable and integral multiscale simulation …
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Atomistic simulations of deformation in Metallic Nanolayered Composites
… MNCs are examined by Molecular Dynamics (MD) simulations. The study of the strength of MNCs show that small changes in both d and h play a profound role in the relative plastic contributions from grain boundary sliding and dislocation glide. The interplay of d and h leads to a very broad …
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Investigating intergranular fracture in nickel via atomistic simulations
… we use large-scale molecular dynamics (MD) simulations to study the effects of grain boundaries (GBs) on various aspects of fracture properties in Ni, including intergranular fracture mechanisms, fracture toughness as well as crack healing. By performing statistical analysis on crack tip …
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Learning symmetry-preserving interatomic force fields for atomistic simulations
… promise in increasing time- and length-scales in atomistic simulations while retaining the high accuracy of the reference calculations that they are trained on. Most proposed models aim to learn the potential energy surface of a system of atoms as a function of atomic coordinates and species and …
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Improving Understanding of Lithium-Oxygen Batteries Using Atomistic Simulations
… understanding of these battery systems using atomistic simulations. In the first project, I explored one simulation methodology, ab initio molecular dynamics, commonly used to model battery systems. I examined the coordination environment of lithium ions in different solvents and compared the …
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Atomistic simulations of radiation damage in amorphous metal alloys
… amorphous Cu₅₀Nb₅₀, I use molecular dynamics simulations to characterize the properties and glass transition temperature of uniform liquid Cu-Nb alloys. I show that radiation-induced liquid zones rapidly quench to material with the same properties as a uniform liquid quenched at an equivalent …
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Atomistic simulations of octacyclopentyl polyhedral oligomeric silsesquioxane polyethylene nanocomposites
… of the composite. In this thesis, we use atomistic simulations to investigate the detailed behavior of a blended octacyclopentyl polyhedral oligomeric silsesquioxane (CpPOSS) / polyethylene (PE) nanocomposite. The model potential employed to describe the atomic interactions in these …
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Atomistic simulations of elastic-plastic deformation of amorphous polymers
… an amorphous glassy polymer were studied using atomistic simulations. Understanding of the molecular response will aid the development of physics-based continuum level models for these materials. A polyethylene-like molecular network was numerically constructed using a Monte Carlo algorithm and …
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Atomistic Simulations of Ion Irradiation of Nanostructures for Industrial Applications
Ionisäteilytys on ollut teollisuuden puolesta merkittävän kiinnostuksen kohteena 1950-luvulta lähtien. Ionisäteet ovat nousseet käyttöön monilla aloilla johtuen niiden kyvyn muokata materiaalien ominaisuuksia hallitusti. Tärkeimpänä on ollut niiden sovellus puolijohdelaitteissa kuten diodeissa ja …
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Atomistic simulations of chemomechanical processes in nanomaterials under extreme environments
… In this thesis, novel continuum and atomistic mechanical modeling and simulations are implemented and constructed for the analysis of the chemomechanical behavior of the dissimilar nano-scale metals, Nickel and Aluminum under a variety of thermal and mechanical stimuli. These studies …
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Atomistic Simulations of Antiferromagnetic Solitons and their High-Speed Dynamics
… Here. we perform an extensive and systematic atomistic study of both 1D and 2D soliton dynamics in chiral magnetic materials, both at and away from angular momentum compensation. We present a novel outlook on the role of skyrmion compactness in their deformation patterns, velocity limits, as …
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Investigating Dislocation Behavior in High Entropy Alloys Using Atomistic Simulations
High-entropy alloy (HEA) is a new alloying strategies involving multi-principal elements in near equiatomic proportions.[39, 11, 37, 19, 41, 13] To fully understand and tune the mechanical properties and crystal plasticity of the alloys, it is necessary to investigate the dislocation behavior[15]. …
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Atomistic simulations of grain boundary migration in face centred cubic metals
In this work, atomistic grain boundary (GB) migration and GB self-diffusion simulations of planar [001] twist GBs as well as various planar tilt GBs in face-centred cubic bicrystals have been performed. The utilized simulation method of choice was molecular dynamics (MD). Due to the planar geometry …
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Nanoscale solidification of metals by atomistic simulations: From nucleation to nanostructural evolution
<p>"Homogeneous nucleation during solidification in Al (fcc), Fe (bcc) and Mg (hcp) is studied by million-atom molecular dynamics (MD) utilizing the second nearest neighbor modified embedded atom method (2NN-MEAM) potentials. Spontaneous homogenous nucleation from the melt was produced without any …
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Visualization of Time-Varying Data from Atomistic Simulations and Computational Fluid Dynamics
<p>Time-varying data from simulations of dynamical systems are rich in spatio-temporal information. A key challenge is how to analyze such data for extracting useful information from the data and displaying spatially evolving features in the space-time domain of interest. We develop/implement …
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Large-Scale Atomistic Simulations of Complex and Functional Properties of Ferroic Materials
… In this thesis, I employ two large-scale atomistic techniques, the first-principles-based effective Hamiltonian (HEff) method and the linear-scaling three-dimensional fragment (LS3DF) method. I use these methods to explore optical rotation in FE vortices, electro-optic effects in FE …
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An Off-Lattice Kinetic Monte Carlo Framework For Long-Time Atomistic Simulations
… 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 Molecular Dynamics (MD) techniques cannot access the …
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