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.
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Showing 1 to 15 of 15 for “"atomistic modelling"”.
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Atomistic modelling of precipitation in Ni-base superalloys
… quenching and annealing. For this we use the atomistic simulation methods of molecular dynamics (MD) and density functional theory (DFT). In the first part of this work we develop robust Bayesian classifiers to identify the $\gamma^{\prime}$ phase in large scale simulation boxes at high …
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Atomistic Modelling of Transport and Aggregation Phenomena for Energy Applications
L'abstract è presente nell'allegato / the abstract is in the attachment
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First and Second-Principles Atomistic Modelling of Ge-Sb-Te Phase-Change Memory Materials
… a powerful method for extending the scope of atomistic simulations and can improve, through better scaling, the estimates of macroscopic properties, without losing the accuracy of the quantum-mechanical potential-energy surface. This thesis presents the de- velopment, validation and …
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Enhancing the mechanical and chemical integrity of Ag/ZnO-based transparent and conductive thin film coatings: an atomistic modelling study
The commercialisation of ZnO/Ag/ZnO based flexible TCEs (transparent conductive electrodes) is still hindered by the adhesion between Ag and ZnO that results in a weak Ag/ZnO interface. This weakness is further reflected by the observed dewetting of Ag on ZnO. Optical coatings containing these …
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Single atom imaging with time-resolved electron microscopy
… and analysis are combined with computational modelling to uncover new chemical and physical insights into the motion of atoms adsorbed onto surfaces. Of particular interest are systems for heterogeneous catalysis, where the catalytic activity can depend intimately on the atomic environment. …
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A Particle-Based Multi-Scale Simulation Procedure within the Material Point Method Framework
… baseline results for the multiscale simulation, atomistic modelling and simulation of discrete metallic nanostructures under various loading conditions are performed with MD and analyzed using Common Neighbor Analysis (CNA). The loading conditions simulated include basic mechanical loading …
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Atomic Modelling of Disorder in Metal Nanocrystals
… and Debye Scattering Equation), which rely on an atomistic description of the nanoparticles, the MSRD is the key to distinguish dynamic (thermal) and static disorder (Krivoglaz 1969) (Kuhs 2006). Interestingly, the trend of the MRSD with the distance is characteristic of the nanoparticle shape, an …
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Computer Simulation of Biological Systems
… thesis investigates two biological systems using atomistic modelling and molecular dynamics simulation. The work is focused on: (a) the study of the interaction between a segment of a DNA molecule and a functionalized surface; (b) the dynamical modelling of protein tau, an intrinsically disordered …
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Combining Experiments and First-Principles Calculations to Understand and Engineer Metal Exsolution in Perovskites
… of experimental work and first-principles atomistic modelling with the long-term goal of accelerating the commercialization of exsolution materials. We first investigate the impact of perovskite composition on the properties of Ni nanoparticles exsolved from bulk SrTi₀.₉₄Ni₀.₀₆O₃₋ subscript …
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Data-driven models of water and methane
In the field of materials modelling, traditional atomistic models seldom achieve high accuracy and speed at the same time. Recent developments using high-dimensional fits to approximate the quantum chemical potential energy surface (PES) have overcome this problem. This thesis presents such models …
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Controlling and Understanding Atomic-Scale Dynamics within Plasmonic Nanogaps
… gained in this work could serve as a base for atomistic modelling of the associated dynamics to elucidate concrete mechanisms. This mechanistic understanding can then be used to devise strategies to favour and control these atomic-scale dynamics for applications like microelectronics and …
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Novel structures for lattice-mismatched infrared photodetectors
… with measured periodicities in agreement with atomistic modelling. However, after processing, device dark current densities of 0.9 Acm^-2 and 0.18 Acm^-2 were recorded for the sample grown on Si and the sample grown on GaAs, respectively, at -1.0 V and 300 K. These were compared to the sample …
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Carbon Nanotube Alignment within Macrostructures
The enhancement of alignment in carbon nanotube (CNT) assemblies is an important challenge in scaling up their exceptional properties from the nano- to the macroscopic level. In this work, theoretical and computational studies were performed to understand how CNT alignment is measured, how it …