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 20 of 54 for “"Atomistic Simulation"”.
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Interfaces in carbon materials : experiment and atomistic simulation
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 1995.
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Atomistic simulation of dislocation core structures in B2 NiAl
… dislocations in B2 NiAI has been conducted using atomistic simulations with an embedded atom method (EAM) potential. New flexible boundary conditions and a new method of graphic representation of dislocation core structure have been employed. The main findings are the following: Core structures: …
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Atomistic simulation of strength and deformation of ceramic materials
This thesis is a study of atomistic measures of strength and deformation of ceramic materials, utilizing molecular dynamics (MD) simulation that incorporates newly developed theoretical models and computational algorithms to probe the microstructural effects in crystalline, amorphous, and …
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Spin-Aware Neural Network Interatomic Potential for Atomistic Simulation
Computational modeling is key in materials science for developing mechanistic insight that enables new applications. ab initio methods capture exceptional phenomenological richness to high numerical accuracy, but at high cost and limited scale. Empirical potentials are faster and scale better, but …
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Atomistic simulation of plastic deformation mechanisms in crystalline polyethelene
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 1994.
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Atomistic simulation of defect structure in Nb-Ti-Al
… this ductile phase were examined by computer simulation using the Embedded Atom Method. The site occupancies of the ternary B2 structure were determined and linked to the defect interaction energies of Ti and Al in Nb. The defect structures examined in each intermetallic included anti-phase …
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Atomistic simulation of deformation induced rotation in Cu-Nb composites
… comes from a factor not accounted for in the simulation, like thermally activated dislocation mechanisms. The study refines the current knowledge of plastic stability in Cu-Nb composites.
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Continuum and Atomistic Simulation of Electrically-Mediated Flow Through Nanometer Channels
… flow by performing a detailed comparison between atomistic and continuum simulations. Our results indicate that the molecular nature of the ion and water are important factors influencing the ion concentrations, velocity profiles and other fluid characteristics in nanochannels. As the continuum …
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Application of tight-binding method in atomistic simulation of covalent materials
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1994.
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Shear deformation of amorphous and nanocrystalline copper microstructures via atomistic simulation
… of an amorphous structure. Molecular dynamics simulations, with the goal of exploring this behavior, were performed on nanocrystalline and amorphous microstructures using the embedded atom potential developed by Mishin et al. A 0.2 shear strain was applied to each of the nanocrystalline and …
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Mechanisms of Deformation and Fracture in TiAl: An Atomistic Simulation Study
… thesis we present the results of our computer simulations of deformation and fracture in TiAl. In contrast to many previous studies our simulations include the interaction of the crack with point defects in the lattice. We use the molecular statics technique with atomic interactions described …
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Atomistic Simulation Of Plasma Interaction With Plasma Facing Components In Fusion Reactors
… deuterium is also modeled by molecular dynamics simulation. The threshold for carbon induced tungsten physical sputtering yield is predicted as ~40 eV. Cumulative carbon irradiation of crystal tungsten reveals that the tungsten erosion is enhanced by high substrate temperature. Cumulative carbon …
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Quantum and atomistic simulation of mechanical and electronic properties of nano-materials
… computational schemes (from quantum to atomistic simulation methods) make it possible to investigate nano-materials with respect to their mechanical, electrical, thermal, vibrational, and other properties and characteristics. In this work, we used quantum to atomistic simulations methods …
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Statistics of slip avalanches in sheared amorphous materials based on atomistic simulation
… give different predictions of scaling exponents. Atomistic simulation, which does not rely on such assumptions, offers an important approach to a profound understanding of this phenomenon. In this study, we simulate the quasi-static simple shear deformation of 2D amorphous samples with an …
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Atomistic simulation of defect structure evolution and mechanical properties at long time scales
… a recently developed activation-relaxation based atomistic method to enhance the accuracy of kinetic predictions, and to enable the investigation of dislocation-defect interactions dynamically at long time scales. We took the Autonomous Basin Climbing (ABC) method as a starting point, and …
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A new age of fuel performance code criteria studied through advanced atomistic simulation techniques
A fundamental step in understanding the effects of irradiation on metallic uranium and uranium dioxide ceramic fuels, or any material, must start with the nature of radiation damage on the atomic level. The atomic damage displacement results in a multitude of defects that influence the fuel …
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ATOMISTIC SIMULATION AND FIRST PRINCIPLES CALCULATION OF INTERFACIAL ENERGETICS OF GALVANIZED ADVANCED HIGH STRENGTH STEELS
… are investigated. Molecular dynamics (MD) simulations are conducted to calculate surface energy and interfacial energy between steel substrate, inhibition layer, Fe-Zn intermetallics and oxides. The calculation results show a negative interfacial energy between Fe substrate and the …
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Mechanisms of plastic deformation in amorphous silicon by atomistic simulation using the Stillinger-Weber potential
Molecular dynamics simulation of amorphous silicon (a-Si) using the Stillinger- Weber potential reveals the existence of two distinct atomic environments: one solidlike and the other liquidlike. The mechanical behavior of a-Si when plastically deformed to large strain can be completely described by …
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Atomistic simulation of self-organization in semiconducting polymers and polypeptides with molecular dynamics and Monte Carlo methodologies
… currently preventing the use of computer simulations as a tool for the rational design of new nanostructured materials with tailored or modulated properties. The objective of the current dissertation is to investigate self-organization in soft nanostructured materials by means of atomistic …
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Phenomenology and kinematics of discrete plastic deformation events in amorphous silicon : atomistic simulation using the Stillinger-Weber potential
… solid for the purpose of conducting feasible atomistic computer simulations of plastic deformation. Amorphous silicon structures were created by melting and quenching using a molecular dynamics algorithm. These structured were plastically deformed by conjugate gradient static energy …
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