Browsing MIT Libraries by Title
Now showing items 4361-4380 of 61802
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Atomistic and ab initio prediction and optimization of thermoelectric and photovoltaic properties
(Massachusetts Institute of Technology, 2009)The accurate prediction of physical properties in the vast spaces of nanoscale structures and chemical compounds is made increasingly possible through the use of atomistic and ab initio computation. In this thesis we ... -
Atomistic and mesoscale modeling of dislocation mobility
(Massachusetts Institute of Technology, 2001)Dislocation is a line defect in crystalline materials, and a microscopic carrier of plastic deformation. Because dislocation has both a localized core and a long-range stress field, linking atomistic and meso scales is ... -
Atomistic calculations of rate of long-timescale microstructural evolution
(Massachusetts Institute of Technology, 2009)The ability to investigate materials systems at the resolution of individual atoms makes computational simulations a powerful tool for the study of materials phenomena. However, microstructural evolution in complex materials ... -
Atomistic characterization of stress-driven configurational instability and its activation mechanisms
(Massachusetts Institute of Technology, 2004)Cleavage decohesion and shear dislocation nucleation are two basic modes of localized deformation in crystal lattices, which normally result from instability of the atomic configuration driven by mechanical forces. The ... -
Atomistic computer simulation analysis of nanocrystalline nickel-tungsten alloys
(Massachusetts Institute of Technology, 2009)Nanocrystalline nickel-tungsten alloys are harder, stronger, more resistant to degradation, and safer to electrodeposit than chromium. Atomistic computer simulations have previously met with success in replicating the ... -
Atomistic engineering of fluid Structure at the fluid-solid interface
(Massachusetts Institute of Technology, 2019)Under extreme confinement, fluids exhibit a number of remarkable effects that cannot be predicted using macroscopic fluid mechanics. These phenomena are especially pronounced when the confining length scale is comparable ... -
Atomistic modeling and simulations of 2D materials : chemical vapor deposition, nanoporous defects, force-field development, wetting, and friction
(Massachusetts Institute of Technology, 2019)Two-dimensional (2D) materials, such as, graphene, transition metal dichalcogenides (TMDs) (e.g., molybdenum disulfide (MoS₂)), and hexagonal boron nitride (hBN), have recently received considerable attention, due to their ... -
Atomistic modeling of ceramic materials : predicting crystal structures, thermodynamic properties, and diffusion behavior
(Massachusetts Institute of Technology, 1996) -
Atomistic simulation of defect structure evolution and mechanical properties at long time scales
(Massachusetts Institute of Technology, 2013)This thesis is a computational and theoretical investigation of the response of materials' mechanical properties to a wide range of environmental conditions, with a particular focus on the coupled effects of strain rate ... -
Atomistic simulation of deformation induced rotation in Cu-Nb composites
(Massachusetts Institute of Technology, 2016)Accumulative roll bonding (ARB) of three copper-niobium (Cu-Nb) nano-composite models is simulated using molecular statics techniques to assess the rotational stability of Cu-Nb interfaces at high strains up to 90% thickness ... -
Atomistic simulation of plastic deformation mechanisms in crystalline polyethelene
(Massachusetts Institute of Technology, 1994) -
Atomistic simulation of strength and deformation of ceramic materials
(Massachusetts Institute of Technology, 2001)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 ... -
Atomistic Simulations of Antiferromagnetic Solitons and their High-Speed Dynamics
(Massachusetts Institute of Technology, 2022-05)In antiferromagnetic materials, localized self-sustaining states called solitons namely Domain Walls and Skyrmions, can be efficiently driven by currents and achieve velocities of several kilometers per second. These ... -
Atomistic simulations of chemomechanical processes in nanomaterials under extreme environments
(Massachusetts Institute of Technology, 2009)The complex chemomechanical behavior of nanomaterials under extreme thermal and mechanical environments is of interest for a range of basic science and defense applications. By the limitation of experimental approaches for ... -
Atomistic simulations of elastic-plastic deformation of amorphous polymers
(Massachusetts Institute of Technology, 2001)As the demand for polymers with superior properties increases, an understanding of the fundamental connections between the mechanical behavior and underlying chemical structure becomes imperative. In this work, the ... -
Atomistic simulations of octacyclopentyl polyhedral oligomeric silsesquioxane polyethylene nanocomposites
(Massachusetts Institute of Technology, 2005)As the scientific community develops the ability to create composites which incorporate nanoscopic filler particles, the detailed atomic arrangement and atomic interactions become significant in determining the composite ... -
Atomistic simulations of radiation damage in amorphous metal alloys
(Massachusetts Institute of Technology, 2013)While numerous fundamental studies have characterized the atomic-level radiation response mechanisms in irradiated crystalline alloys, comparatively little is known regarding the mechanisms of radiation damage in amorphous ... -
Atomistic study of dislocation nucleation at a crack tip
(Massachusetts Institute of Technology, 1990) -
Atomistic study of stress-induced unstable structural responses of crystals at finite temeperatures
(Massachusetts Institute of Technology, 1993) -
Atomistics of defect nucleation and mobility : dislocations and twinning
(Massachusetts Institute of Technology, 2003)Multiscale materials modeling has emerged in recent years as a significant concept and the only viable approach to understand the mechanical response of materials by linking modeling research at different length scales and ...