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Showing 1 to 4 of 4 for “"Atomistic Potential"”.
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Ab initio study of magnetic effects at material interfaces .
… study which is carried out with an appropriate atomistic potential reveals an important set of structural phase transitions involving the exchange of vacancies with the surrounding bulk material. We also show that the same mechanism of vacancy driven structural phase transitions appear when …
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Atomistic characterization of stress-driven configurational instability and its activation mechanisms
… are characterized by systematically probing the atomistic potential energy landscape of each system using the state of the art configurational space sampling schemes. The problems studied are homogeneous dislocation nucleation in a perfect crystal by nanoindentation, dislocation emission and …
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Multiscale Simulations of Dynamics of Ferroelectric Domains
… can still only be performed using classical atomistic potential. We first develop a model potential based on principles of bond-valence and bond-valence vector conservation. The model potentials for PbTiO3 and BiFeO3 are parameterized using the results from first-principles calculations. The …
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Computation of van der Waals effects in layered materials
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2025-03-28 without embargo terms