Physics Commons^™

Atomic-Level Mechanisms Of Fast Relaxation In Metallic Glasses, Leo W. Zella

Doctoral Dissertations

Glasses are ubiquitous in daily life and have unique properties which are a consequence of the underlying disordered structure. By understanding the fundamental processes that govern these properties, we can modify glasses for desired applications. Key to understanding the structure-dynamics relationship in glasses is the variety of relaxation processes that exist below the glass transition temperature. Though these relaxations are well characterized with macroscopic experimental techniques, the microscopic nature of these relaxations is difficult to elucidate with experimental tools due to the requirements of timescale and spatial resolution. There remain many questions regarding the microscopic nature of relaxation in glass …

Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level, Geeta Sachdeva

Dissertations, Master's Theses and Master's Reports

The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments. The focus of this thesis is 2D materials especially graphene and BN studied using density functional theory (DFT) and molecular dynamics (MD) simulations. In the first half of the thesis, the electronic structure and optical properties are discussed for graphene, antimonene, and borophene. It is found that the absorbance in (atomically flat) multilayer antimonene (group …

Study Of The Geometric Structure Of Low-Atomic Copper Clusters Using Computer Simulation, Nodirbek Ikromjonovich Ibrokhimov

Scientific-technical journal

In this work, we investigated the geometric structure of small neutral copper clusters with low energy using the MD (Molecular Dynamics) method. When calculating the processes of interatomic interaction, we used a potential EAM (Embedded-atom method). A computer model of Cu_n (n = 2-13) clusters has been created. The geometric shapes of the Cu₂, Cu₃, Cu₄, Cu₅, Cu₆, Cu₇, Cu₈, Cu₉, Cu₁₀, Cu₁₁, Cu₁₂, and Cu₁₃ clusters have been studied and the structural parameters (Cu-Cu bond …

Computational Study Of Grain Structure Evolution In Cdte/Cds Via Molecular Dynamics, Sharmin Abdullah

Open Access Theses & Dissertations

Grain structure analysis plays an important role in the identification of grain boundary characteristics, which can affect the efficiency of Cadmium Telluride/Cadmium Sulfide (CdTe/CdS) solar cells since they can act as recombination centers for carriers. Computer simulations such as molecular dynamics (MD) can be a very convenient and cost- effective method of investigating the growth evolution and grain structure of materials. The recently reported and experimentally validated MD simulated growth of polycrystalline CdTe/CdS films shows that these materials mostly consist of zinc blende (ZB) and wurtzite (WZ) structures, along with highly disordered atoms. However, little information about the semiconductor compound …

Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz

Master's Theses

Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.

For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …

Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz

Doctoral Dissertations

Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.

For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …

Adsorption And Reconfiguration Of Amphiphiles At Silica-Water Interfaces: Role Of Electrostatic Interactions, Van Der Waals Forces And Hydrogen Bonds, Yao Wu

LSU Doctoral Dissertations

The ability to explore and predict metastable structures of hybrid self-assemblies is of central importance for the next generation of advanced materials with novel properties. As compared to their thermodynamically stable forms, the kinetically stabilized materials show improved functionality potentially over their stable counterparts. The self-assembly processes usually originate from weak intermolecular interactions, involving a dynamic competition between attractive and repulsive interactions. These weak forces, including van der Waals (vdW), electrostatic interaction and the hydrogen bonding (H-bonding), can be tuned by external stimuli, e.g., confinement, temperature and ionization, and consequently driving hybrid materials into different configurations. It is challenging to …

The Structural Information Filtered Features Potential For Machine Learning Calculations Of Energies And Forces Of Atomic Systems., Jorge Arturo Hernandez Zeledon

Graduate Theses, Dissertations, and Problem Reports

In the last ten years, machine learning potentials have been successfully applied to the study of crystals, and molecules. However, more complex materials like clusters, macro-molecules, and glasses are out reach of current methods. The input of any machine learning system is a tensor of features (the most universal type are rank 1 tensors or vectors of features), the quality of any machine learning system is directly related to how well the feature space describes the original physical system. So far, the feature engineering process for machine learning potentials can not describe complex material. The current methods are highly inefficient …

Dynamics Of Discs In A Nematic Liquid Crystal, Alena Antipova

Electronic Thesis and Dissertation Repository

In this thesis, a new way of simulating a two-way coupling between a liquid crystal and an immersed object is proposed. It can be used for objects of various geometries and can be expanded to be used for an object of any geometry. Additionally, a simple yet effective model was suggested for calculations of transmitted light through a nematic liquid crystal sample. This model allowed us to clarify the behavior of a ferromagnetic disc in a nematic liquid crystal observed in experiments and incorrectly interpreted at that time.

Our simulations have demonstrated the following: in the absence of external forces …

Non-Equilibrium Melting And Sublimation Of Graphene Simulated With Two Interatomic Potentials, Brad Steele

USF Tampa Graduate Theses and Dissertations

The mechanisms of the sublimation of graphene at zero pressure and the condensation of carbon vapor is investigated by molecular dynamics (MD) simulations. The interatomic interactions are described by the Reactive Empirical Bond Order potential (REBO). It is found that graphene sublimates at a temperature of 5,200 K. At the onset of sublimation, defects that contain several pentagons and heptagons are formed, that are shown to evolve from double vacancies and stone wales defects. These defects consisting of pentagons and heptagons act as nucleation sites for the gaseous phase. The influence of the interatomic interactions on the sublimation process are …