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 “"Atomistics"”.
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Modeling mechanical properties – linking atomistics to continuum
A combination of atomistic simulations and experiments is used to study the microscopic deformation mechanisms of materials. Atomic scale simulation tools include molecular dynamics and density functional theory. The experiments involve uniaxial tension and compression tests on: (a) single crystals …
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Atomistics of defect nucleation and mobility : dislocations and twinning
… and time scales, including quantum mechanics, atomistics modeling, mesoscale modeling and continuum modeling together. The role that atomistic modeling plays is important and indispensable in that it can generate understanding of the physics and pass this mechanistic understanding as well as …
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Atomistics of dislocation mobility in silicon : core structure and mechanisms
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1997.
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Mesoscale Models for Stacking Faults, Deformation Twins and Martensitic Transformations: Linking Atomistics to Continuum
Finally, we extend the present work to martensitic transformations and determine the energy pathway for B2→B19 transformation in NiTi. Based on our ab initio DFT calculations, we propose a combined distortion-shuffle pathway for B2→B19 transformation in NiTi. Our results indicate that in …
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Material sputtering at low ion energies: From atomistics to engineering models with molecular dynamics, Monte Carlo, and data-driven approaches
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2025-03-28 without embargo terms
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Micromechanics of deformation and stress evolution in thin films and patterned lines on substrates
… nanoindented Cu films. In order to examine the atomistics of such phenomena, an experimental 2-D atomic simulation was developed, via an extension of the classical soap bubble raft, to simulate elastic contact and defect nucleation at low loads. Dislocation nucleation inside crystals of low …
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Atomistic Modeling of Nanostructures via Molecular Dynamics and Time-Scaling Methods
Nanostructures are emerging as novel materials with revolutionary application in electronics, nuclear reactors, structures, aerospace, and energy. Nanocrystalline structures owe their outstanding mechanical properties to their nanoscale grain size and high density of crystalline interfaces called …
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Atomistic modeling of graphene-catalyst interface and graphene edge effects on near melting temperature substrates
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-05-01
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Lattice to continuum: A theoretical framework to calculate elastic fields in lattice scale
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2027-05-01