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 9 of 9 for “"atomic simulations"”.
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Atomic Simulations of PD-H and HI-H Using EAM Potentials
Made available in DSpace on 2017-07-06T18:42:12Z (GMT). No. of bitstreams: 3 Aktas_Ayten_C_MS.pdf: 43785060 bytes, checksum: 7c5e787622ceaed008541b22f297379e (MD5) Aktas_Ayten_C_MS_ABS.pdf: 502525 bytes, checksum: 94b9ca91c351f84f71fecb7c6687db9b (MD5) license.txt: 4813 bytes, checksum: …
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Machine-Learning Assisted Atomic Simulations of Defect Dynamics in Multicomponent Concentrated Alloys
… this work reveals how the intricacies of local atomic arrangements and chemical heterogeneities influence diffusion processes, thereby offering new insights into alloy design and optimization. The research initially focuses on the vacancy-mediated diffusion employing binary Ni-Fe concentrated …
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Quantifying the interface deformation mechanisms in nanostructured metals with atomic simulations and continuum field representations
… tension are investigated by molecular dynamics simulations. The results show that the initially planar Cu–Ag nanolayers abruptly become wavy at a critical tensile strain. High stress concentrations subsequently develop at the summits and valleys of the wavy Cu–Ag interlayer interfaces, from …
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A study of electrochemical transport and diffuse charge dynamics using a Langevin equation
… based on the Poisson-Nernst-Planck equations and atomic simulations using molecular dynamics algorithms. Neither of them is easy to use or conducive to electrokinetic transport modeling in strong confinement or over long time scales. This work introduces a new approach based on a Langevin equation …
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A study of electrochemical transport and diffuse charge dynamics in nanoscale devices using a Langevin equation
… based on the Poisson-Nernst-Planck equations and atomic simulations using molecular dynamics algorithms. Neither of them is easy to use or conducive to electrokinetic transport modeling in strong confinement or over long time scales. This work introduces a new approach based on a Langevin equation …
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Fatigue modeling of U720 – A multi-scale approach in understanding grain boundary effects on crack initiation
… that focuses on integrating the results of atomic simulations to the continuum level in the form of a micro-mechanical model. Thus, to capture the physics at the grain boundary (GB) interface, it is necessary to investigate this problem at a smaller scale. Molecular Dynamics (MD) simulations …
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Path integral Monte Carlo and the electron gas
… however, traditional path integral Monte Carlo simulations have an exponentially decreasing efficiency with decreased temperature and increased system size. In this thesis, we work towards improving this efficiency, both through approximate and exact methods, as specifically applied to the …
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Tuning Strong Correlated Properties in EuTiO3 Thin Films Grown by Pulsed Laser Deposition
… scanning transmission electron microscopy and atomic simulations, the Eu-Ti-Eu bond angle change along {111} direction was determined as a function of EO fraction and hence vertical strain level. On-going from 20 to 50% EO, the vertical strain was changed from 2.48% to 3.15%, and the Eu-Ti-Eu …
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Structure and Glass Transition Behavior of As-Rich As-Se Glasses: Modeling and Experiment
… compositions using Raman spectroscopy and atomic simulations in an effort to clarify the structure and elucidate the origin of the second calorimetric signal. High-resolution Raman spectra of the As-Se glass binary reveal a complex evolution of the structure with increasing As content. The …