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Atomistic Simulations Of Novel Nanoscale Semiconductor Devices: Resistance Switches And Two-Dimensional Transistors, Joseph P. Anderson, Mahbubul Islam, David Guzman, Alejandro Strachan
Atomistic Simulations Of Novel Nanoscale Semiconductor Devices: Resistance Switches And Two-Dimensional Transistors, Joseph P. Anderson, Mahbubul Islam, David Guzman, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
As transistors get smaller, we are achieving record levels of memory density. However, there is a limit to how small transistors can be made before their functionality breaks down. Thus alternatives to traditional transistor technology are needed. The two such technologies we examined are: resistance switching devices, which reversibly grow metal filaments through a dielectric, and two-dimensional transistors, which are capable of breaking through the scalability limit of traditional transistors. In order to design resistance switching devices which create filaments with some level of consistency, the dynamics of the filament formation need to be explored. Herein we model this process …
Molecular Dynamics Studies Of The Adsorption Behavior Of Methyl 3-((2-Mercaptophenyl)Imino)Butanoate As Corrosion Inhibitors On Copper Surface, Jianlin Sun, Sang Xiong, Xudong Yan, Yang Xu
Molecular Dynamics Studies Of The Adsorption Behavior Of Methyl 3-((2-Mercaptophenyl)Imino)Butanoate As Corrosion Inhibitors On Copper Surface, Jianlin Sun, Sang Xiong, Xudong Yan, Yang Xu
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
Dislocation Engineering In Novel Nanowire Structures, Christopher Y. Chow, Samuel T. Reeve, Alejandro Strachan
Dislocation Engineering In Novel Nanowire Structures, Christopher Y. Chow, Samuel T. Reeve, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Leveraging defects is a cornerstone of materials science, and has become increasingly important from bulk to nanostructured materials. We use molecular dynamics simulations to explore the limits of defect engineering by harnessing individual dislocations in nanoscale metallic specimens and utilizing their intrinsic behavior for application in mechanical dampening. We study arrow-shaped, single crystal copper nanowires designed to trap and control the dynamics of dislocations under uniaxial loading. We characterize how nanowire cross-section and stacking-fault energy of the material affects the ability to trap partial or full dislocations. Cyclic loading simulations show that the periodic motion of the dislocations leads to …
Nanoscale Phonon Thermal Conductivity Via Molecular Dynamics, Jonathan M. Dunn
Nanoscale Phonon Thermal Conductivity Via Molecular Dynamics, Jonathan M. Dunn
Open Access Theses
Molecular dynamics (MD) simulations provide a useful and simple means of calculating the nanoscale thermal properties of materials, which requires special analysis since the thermal properties of materials change when their dimensions reach the nanoscale. In this research, MD is used to investigate the nanoscale phonon thermal transport of materials that are attracting much interest in the areas of materials science and nuclear physics. In order to evaluate two distinct methods of calculating the thermal conductivity of materials using MD, the simulation methods are first applied to Si. Once an understanding of each simulation method is established, they are then …
Molexpl: A Tool For Ab Initio Data Exploration And Visualization, Xueying Wang, Nicolas Onofrio, Alejandro Strachan
Molexpl: A Tool For Ab Initio Data Exploration And Visualization, Xueying Wang, Nicolas Onofrio, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Density functional theory (DFT) based on ab initio theory, is a powerful method to resolve the electronic structure of atoms, molecules and solids. However, in practical, DFT is limited to few hundreds of atoms. To overcome this limitation, researchers have developed empirical interatomic potentials implemented in molecular dynamics (MD) simulations. MD ignores the movements of electrons and describes bonding and non-bonding interaction as a function of the distance between atoms called force fields (FF) or interatomic potentials. These empirical potentials are optimized against large datasets of DFT calculations relevant to describe the interactions between the atoms included in the training …
Multiscale Modeling Of The Hierarchical Structure Of Cellulose Nanocrystals, Fernando Luis Dri
Multiscale Modeling Of The Hierarchical Structure Of Cellulose Nanocrystals, Fernando Luis Dri
Open Access Dissertations
Cellulose constitutes the most abundant renewable polymeric resource available today. It considered an almost inexhaustible source of raw material, and holds great promise in meeting increasing demands for environmentally friendly and biocompatible products. Key future applications are currently under development for the automotive, aerospace and textile industries. When cellulose fibers are subjected to acid hydrolysis, the fibers yield rod-like, highly crystalline residues called cellulose nanocrystals (CNCs). These particles show remarkable mechanical and chemical properties (e.g. Young Modulus ~200 GPa) within the range of other synthetically-developed reinforcement materials. Critical to the design of these materials are fundamental material properties, many of …