Condensed Matter Physics Commons^™

Nitrogen Gas Quenching Pressure Effect On Bs S155 Alloy Steel In Vacuum Furnace, Agus Mulyadi Hasanudin, Eddy Sumarno Siradj

Journal of Materials Exploration and Findings

The production of metal and alloy products requires the use of heat treatment, when during the heat treatment process, quenching is a crucial step. The quenching medium can be anything from water, a salt bath, oil, air and gas. In a vacuum furnace, pressurized gas, most frequently nitrogen (N₂) gas, serves as one of the quenching mediums. One of the drawbacks of the quenching process is the distortion and dimensional change of the parts. This paper aims to investigate the influence of nitrogen gas quenching pressure on the distortion and dimensional change of aerospace actuator gear planet parts …

Combined Risk Based Inspection And Fault Tree Analysis For Repetitive 3-Phase Line Piping Leakage At West Java Offshore Topside Facility, Dona Yuliati, Akhmad Herman Yuwono, Datu Rizal Asral, Donanta Dhaneswara

Journal of Materials Exploration and Findings

Hydrocarbon releases might result in serious consequences in various aspects. In addition to the contribution to environmental pollution, repetitive leakages need high repair costs. This study aim is to minimize potential repetitive leakage for other typical 3-phase piping systems. We conducted the risk assessment by adopting Risk Based Inspection (RBI) API 581 to identify risk level, calculating piping lifetime, recommended inspection plan and mitigations. The most relevant root causes can be obtained through quantitative Fault Tree Analysis (FTA). Observation and investigation was taken from eight 3-phase piping systems that experienced repetitive leakages. It has been found that the risk level …

On The Origins Of Life — Modelling The Initial Stages Of Complex Coacervate Droplet Formation, Yixuan Wu

Western Libraries Undergraduate Research Awards (WLURAs)

Coacervate droplets are considered a plausible model for protocells due to their spontaneous formation and ability to compartmentalize macromolecules such as nucleic acid and peptides. Although experimental studies have observed and synthesized coacervates under different laboratory conditions, little is known about their structure. Here we present atomistic molecular dynamic simulations of the interactions between water and oppositely charged proteins that cluster together in a salt-dependent process. Observing such liquid-liquid phase separation on an atomic level would serve as a model for the initial stages of complex coacervate formation. Molecular Dynamics was used to compute diagnostics of the structure at different …

Chirality, Symmetry-Breaking, And Chemical Substitution In Multiferroics, Kiman Park

Doctoral Dissertations

Multiferroic materials attract significant attention due to their potential utility in a broad range of device applications. The inclusion of heavy metal centers in these materials enhances their magnetoelectric properties, yielding fascinating physical phenomena such as the Dzyaloshinskii–Moriya interaction, nonreciprocal directional dichroism, enhancement of spin-phonon coupling, and spin-orbit-entangled ground states. This dissertation provides a comprehensive survey of magnetoelectric multiferroics containing heavy metal centers and explores spectroscopic techniques under extreme conditions. A microscopic examination of phase transitions, symmetry-breaking, and structure-property relationships enhances the fundamental understanding of coupling mechanisms.

In A2Mo3O8 (A = Fe, Zn, Ni, and Mn), we use optical spectroscopy …

Influence Of Platinum Nanoparticles On Ionic Transport And Hydrogen Reactivity Of Yttria-Stabilized Zirconia Thin Films, Firas Mahyob

Electronic Theses and Dissertations

Yttria-stabilized zirconia (YSZ) is a widely used ceramic material in solid oxide fuel cells, oxygen sensors, and sensing applications due to its high ionic conductivity, chemical inertness, and thermal stability. YSZ is promising active coating for use in miniaturized harsh environment wireless surface acoustic sensors to monitor gases such as H₂. Adding catalytic Pt nanoparticles can enhance gas reactivity and lead to associated film conductivity changes.

In this work, thin films with an (8% Y₂O₃ - 92% ZrO₂) composition were deposited onto piezoelectric langasite substrates using RF magnetron sputtering in Ar:O₂ - …

Stoichiometric Determination Of Hydride Materials At Extreme Conditions, Gregory Alexander Smith

UNLV Theses, Dissertations, Professional Papers, and Capstones

Hydrogen was predicted to be a high-temperature superconductor at near-megabar conditions in 1968,[1] but only recently was been experimentally observed.[2] This is due to the extraneous metrological constraint of requiring 5 megabars of pressure to stabilize. A more practical approach for synthesis of high-temperature superconductors has been pro-posed through the use of hydride compounds. Recently, a surge of rare earth hydrides have achieved critical superconducting transition temperatures (T_C ) close to room temperature.[3, 4, 5, 6] However, due to limitations of the necessary instrumentation to achieve megabar pressures, many techniques traditionally used to measure stoichiometry are unavailable.Three works presented in …

Modeling Excited State Processes In Molecular Aggregates By Constructing An Adaptive Basis For The Hierarchy Of Pure States, Leonel Varvelo

Chemistry Theses and Dissertations

Simulating excitation energy transfer (EET) in molecular materials is of crucial importance for the development of and understanding of materials such as organic photovoltaics and photosynthetic systems and further development of novel materials. The Hierarchy of Pure States (HOPS) is an exact framework for the time evolution of an open quantum system in which a hierarchy of stochastic wave functions are propagated in time. The adaptive HOPS (adHOPS) method achieves size-invariant scaling with the number of simulated molecules for sufficiently large aggregates by using an adaptive basis that moves with the excitation through the material. To demonstrate the power of …

Pressure - Temperature Phase Diagram Of Crsite3, J L. Musfeldt, David Mandrus, Zhenxian Liu

Chemistry Publications and Other Works

van der Waals solids are well known to host remarkable phase diagrams with competing phases, unusual energy transfer processes, and elusive states of matter. Among this class of materials, chalcogenides have emerged as the most flexible and relevant platforms for unraveling charge-structure-function relationships. In order to explore the properties of complex chalcogenides under external stimuli, we measured the far infrared spectroscopic response of CrSiTe3 under extreme pressure-temperature conditions. Analysis of the 368 cm−1 Si-Te stretching mode and the manner in which it is screened by the closure of the indirect gap reveals that the insulator-metal transition takes place immediately after …

Architecture Of Heptagonal Metallo-Macrocycles Via Embedding Metal Nodes Into Its Rigid Backbone, A.M.Shashika D. Wijerathna, He Zhao, Qiangqiang Dong, Qixia Bai, Zhiyuan Jiang, Jie Yuan, Jun Wang, Mingzhao Chen, Markus Zirnheld, Rockwell T. Li, Yuan Zhang, Yiming Li, Pingshan Wang

College of Sciences Posters

Metal-organic macrocycles have received increasing attention not only due to their versatile applications such as molecular recognition, compounds encapsulation, anti-bacteria and others, but also for their important role in the study of structure-property relationship at nano scale. However, most of the constructions utilize benzene ring as the backbone, which restricts the ligand arm angle in the range of 60, 120 and 180 degrees. Thus, the topologies of most metallo-macrocycles are limited as triangles and hexagons, and explorations of using other backbones with large angles and the construction of metallo-macrocycles with more than six edges are very rare.

In this study, …

Using Superatomic Clusters And Charge Transfer Ligands To Control Electronic Characteristics Of Phosphorene Nanoribbons And Phosphorene Monolayer, Ryan Lambert

Theses and Dissertations

Phosphorene is a two-dimensional electron poor p-type semiconductor with high carrier mobility and great promise for applications in electronics and optoelectronics. As the main theme in this dissertation, the following work represents different investigations of various electronic properties associated with phosphorene. Most notable are the findings on charge transfer doping with metal-chalcogenide superatoms which displays novel control of the two most important properties of a semiconductor – the band gap energy and the nature of carriers. By tuning the width of the gap and p-/n-type character of conduction, we gain control over a material’s capacity to play a certain role …

Frontiers In The Self-Assembly Of Charged Macromolecules, Khatcher O. Margossian

Doctoral Dissertations

The self-assembly of charged macromolecules forms the basis of all life on earth. From the synthesis and replication of nucleic acids, to the association of DNA to chromatin, to the targeting of RNA to various cellular compartments, to the astonishingly consistent folding of proteins, all life depends on the physics of the organization and dynamics of charged polymers. In this dissertation, I address several of the newest challenges in the assembly of these types of materials. First, I describe the exciting new physics of the complexation between polyzwitterions and polyelectrolytes. These materials open new questions and possibilities within the context …

Pressure-Induced Modifications To The Structural And Optoelectronic Properties Of 2d Hybrid Organic-Inorganic Perovskites, Jesse Ratte

Electronic Thesis and Dissertation Repository

Recently, 2D hybrid organic-inorganic perovskites (HOIP) have garnered lots of research interest for their applications in optoelectronic devices, especially in solar cells. The optoelectronic properties of 2D HOIPs have yet to be optimized for these applications. High external pressure is well known to induce structural modifications to 2D HOIPs, and thus modify their optoelectronic properties. Herein, we report a study of the effects of high pressure (HP) on the structures and optoelectronic properties of cyclohexane methylamine (CMA) lead iodide (CMA2PbI4) and the structures of N,N-dimethylphenylene-p-diammonium (DPDA) lead iodide (DPDAPbI4).

High pressure measurements of CMA2PbI4 were performed using Raman spectroscopy, Fourier-transform …

Engineering Rare-Earth Based Color Centers In Wide Bandgap Semiconductors For Quantum And Nanoscale Applications, Gabriel I. López-Morales

Dissertations, Theses, and Capstone Projects

For many years, atomic point-defects have been readily used to tune the bulk properties of solid-state crystalline materials, for instance, through the inclusion of elemental impurities (doping) during growth, or post-processing treatments such as ion bombardment or high-energy irradiation. Such atomic point-defects introduce local ‘incompatible’ chemical interactions with the periodic atomic arrangement that makes up the crystal, resulting for example in localized electronic states due to dangling bonds or excess of electrons. When present in sufficient concentrations, the defects interact collectively to alter the overall bulk properties of the host material. In the low concentration limit, however, point-defects can serve …

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 …

From Evaluating The Performance Of Approximations In Density Functional Theory To A Machine Learning Design, Pedram Tavazohi

Graduate Theses, Dissertations, and Problem Reports

Density-functional theory (DFT) has gained popularity because of its ability to predict the properties of a large group of materials a priori. Even though DFT is exact, there are inaccuracies introduced into the theory due to the approximations in the exchange-correlation (XC) functionals. Over the 50 years of its existence, scientists have tried to improve the design of the XC functionals. The errors introduced by these functionals are not consistent across all types of solid-state materials. In this project, a high throughput framework was utilized to compare the theoretical DFT predictions with the experimental results available in the Inorganic Crystal …

Functional Nanoparticles: Tin Monoxide And Molybdenum Disulfide Quantum Dots On Graphene Nanosheets, Denys Vidish

Electronic Thesis and Dissertation Repository

Light harvesting can be referred to the use of an ensemble of different nanoparticles, or quantum dots, or other absorbers to optimize the ability to capture a given spectrum of electromagnetic radiation (for example the solar spectrum under specific atmospheric conditions) in a light-absorbing system. To this end, different nanoparticles play complementary functions within the system and absorb or scatter light at different wavelength intervals. Light harvesting finds applications in fields as diverse as solar cells, photosynthesis and photocatalysis. Graphene supporting a set of different semiconducting nanoparticles has often been proposed as light harvesters. To further this concept, my thesis …

Vermiculations In Painted Caves: New Inputs From Laboratory Experiments And Field Observations, Perrine Freydier, Eric Weber, Jérôme Martin, Pierre-Yves Jeannin, Béatrice Guerrier, Frédéric Doumenc

International Journal of Speleology

Vermiculations are aggregates of small particles commonly found on cave walls. They are a major concern for the conservation of painted caves, as they can potentially alter valuable prehistoric cave paintings. A previous rheological study of fine sediment deposits on cave walls revealed that this material can undergo a solid-to-liquid transition triggered by variations in the chemical composition of the water film on the wall. Such a transition could occur at the origin of vermiculations by allowing the sediment to flow under low mechanical stress. In this work, we provide quantitative information on the conditions leading to this transition and …

Photovoltages In Polycrystalline Mosaic Solar Cells, Steluta A. Dinca, Eric A. Schiff

Chemistry - All Scholarship

In some thin-film solar cells the light-absorbing layer is a mosaic of crystalline grains whose boundaries run from the back to the front of the cell. We used the semiconductor modeling software Sesame to do numerical calculations of the optoelectronic properties of such cells assuming that recombination of minority photocarriers occurs primarily at the grain boundaries. The work complements analytical results for diffusion-limited recombination at grain boundaries and dislocations. We chose idealized n-CdS/p-CdTe solar cells for illustration. We find that the open-circuit voltage, V_oc, under illumination declines logarithmically with increasing ratio D/θ², where D is the …

Computational Design Of Two-Dimensional Transition Metal Dichalcogenide Alloys And Their Applications, John Douglas Cavin

Arts & Sciences Electronic Theses and Dissertations

The discovery of bronze as an alloy of copper and tin is arguably the earliest form of material design, dating back thousands of years. In contrast, two-dimensional materials are new to the 21st century. The research presented in this dissertation is at the intersection of alloying and two-dimensional materials. I specifically study a class of two-dimensional materials known as transition metal dichalcogenides (TMDCs). Because of the large number of transition metals, there are many combinations of TMDCs that can be alloyed, making experimental exploration of the phase space of possible alloys unwieldly. Instead, I have applied first-principles methods to study …

Data-Driven Approaches To Complex Materials: Applications To Amorphous Solids, Dil Kumar Limbu

Dissertations

While conventional approaches to materials modeling made significant contributions and advanced our understanding of materials properties in the past decades, these approaches often cannot be applied to disordered materials (e.g., glasses) for which accurate total-energy functionals or forces are either not available or it is infeasible to employ due to computational complexities associated with modeling disordered solids in the absence of translational symmetry. In this dissertation, a number of information-driven probabilistic methods were developed for the structural determination of a range of materials including disordered solids to transition metal clusters. The ground-state structures of transition-metal clusters of iron, nickel, and …

Interactions Of Organic Fluorophores With Plasmonic Surface Lattice Resonances, Robert J. Collison

Dissertations, Theses, and Capstone Projects

It is common knowledge that metals, alloys and pure elements alike, are lustrous and reflective, the more so when a metal surface is flat, polished, and free from oxidation and surface fouling. However, some metals reflect visible light, in the 380 nm to 740 nm range of wavelengths, much more strongly than others. In particular, some metals reflect wavelengths in certain portions of the ultraviolet (UV), visible, and near-infrared (NIR) regime, let us say 200 nm to 2000 nm, while absorbing light strongly in other segments of this range. There are several factors that account for this difference between various …

Nanoengineered Materials For Energy Conversion & Storage Applications: A Density Functional Theory Study, Ahmed Biby

Theses and Dissertations

The conventional approach for the development of novel materials has become long relative to the desired product development cycle. Thus, the sluggish pace of the development of materials within the conventional approach hinders the rapid transformation of the scientific outcomes into useful technological products. To this end, the field of hierarchical materials informatics evolved to bridge this gap. In this field, the multiscale material internal structure is considered the starting point and the core of this approach. This being said, the density functional theory (DFT) was used to generate useful materials data for the advancement of the hierarchical materials data-bases …

Experimental Exploration Of Shared Magnetic Phases Between Diverse Systems Of Iron-Pnictide Superconductors, Ryan Scott Stadel

Graduate Research Theses & Dissertations

The exciting field of iron-pnictide superconductors offers unique opportunities for studying the relationship between magnetism and unconventional superconductivity. This is vital to developing an understanding of the microscopic origin of high-temperature superconductivity, which is itself an important step in harnessing such a potentially revolutionary technology.

Polycrystalline and crystalline samples are synthesized over a diverse collection of related iron-pnictide systems including (Ca,Sr,Ba)1-xNaxFe2As2, Ba(Fe1-xCox)2As2 (122s), and LaFeAs1-xPxO, and TbFeAs1-xPxO (1111s). These compounds are characterized through various types of neutron and x-ray diffraction on multiple instruments, as well as muon spin resonance, and magnetic susceptibility measurements.

A thorough investigation into the conditions under …

Ligand Effects On Electronic, Magnetic, And Catalytic Properties Of Clusters And Cluster Assemblies, Dinesh Bista 9288522

Theses and Dissertations

Ligands commonly protect metallic clusters against reacting with outside reactants. However, ligands can also be used to control the redox properties enabling the formation of super donors/acceptors that can donate/accept multiple electrons. This thesis focuses on how the ligands can be used to control the electronic and magnetic features of clusters and ligand stabilized cluster-based assemblies, leading to nano pn junctions with directed transport, the possibility of light-harvesting, and catalysts for cross-coupling reactions. The thesis addresses three distinct classes of clusters and their applications. The first class of cluster “metal chalcogen clusters” is the central idea of the thesis focused …

Transient Effects In Solution-Processed Organic Thin Films, Jing Wan

Graduate College Dissertations and Theses

Due to the weak van der Waals forces between organic semiconductor molecules, the molecular packing depends sensitively on the processing methods and conditions. Thus, understanding the crystallization mechanisms during solution deposition are essential for fundamental studies and reproducible fabrication of electronic devices.The performance of Organic field effect transistors (OFETs) also depends heavily on extrinsic factors such as contact resistance and interfacial defects, which can produce a different kind of transient effect at the metal-semiconductor contact. We have observed structural transient effects during the crystallization process of two small molecule organic semiconductors made from solution. We report in situ X-ray scattering …

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 …

Organic-Inorganic Halide Perovskite Nanocrystals And Solar Cells, Rui Guo

FIU Electronic Theses and Dissertations

A great challenge facing humanity in the 21^st century is finding inexhaustible and inexpensive energy sources to power the planet. Renewable energies are the best solutions because of their abundance, diversity, and pollution-free emission. Solar energy is the cleanest and most abundant renewable energy source available. In the continuing quest for efficient and low-cost solar cells, perovskite solar cells (PSCs) have emerged as a potential replacement for silicon solar cells. Since 2009, the record efficiencies of PSCs have been skyrocketing from 3.8 % to 25.2 % and are now approaching the theoretical limit. Along with the three-dimensional perovskites used …

Electronic And Local Structures Of Pt-Based Bimetallic Alloy And Core-Shell Systems, Jiatang Chen

Electronic Thesis and Dissertation Repository

This thesis investigates the electronic structure of Pt for catalysis applications. The importance of the Pt 5d band is discussed in terms of the bonding capability of Pt. The oxygen reduction reaction in proton exchange membrane fuel cells is chosen as the catalytic reaction model to illustrate the effect of Pt 5d states on Pt-O interaction. Pt-based bimetallic systems are introduced as a solution for the high price and limited resources of Pt. Despite lower usage of Pt, the tuning capability to optimize the Pt 5d band in bimetallic catalysts is supposed to provide superior catalytic activity. Advanced synchrotron X-ray …

Investigations Of Technetium Metal And The Synthesis Of Binary Technetium Nitrides Under Extreme Conditions, Emily Siska

UNLV Theses, Dissertations, Professional Papers, and Capstones

Technetium (Tc) is the lightest of the radioactive elements and has no stable isotopes. Significant quantities of Tc are not naturally occurring on earth. However, technetium is found in high fission yield in nuclear reactors and produced for medical imaging. With its long half life, and high mobility in the environment make it of particular interest. To that end, the fundamental chemistry of Tc and Tc compounds is not as well understood compared to neighboring elements on the periodic table. Therefore, fundamental studies designed to better understand this transition metal, coupled with more targeted investigation at high temperature and pressure …

Synthesis Of Graphene Using Plasma Etching And Atmospheric Pressure Annealing: Process And Sensor Development, Andrew Robert Graves

Graduate Theses, Dissertations, and Problem Reports

Having been theorized in 1947, it was not until 2004 that graphene was first isolated. In the years since its isolation, graphene has been the subject of intense, world-wide study due to its incredibly diverse array of useful properties. Even though many billions of dollars have been spent on its development, graphene has yet to break out of the laboratory and penetrate mainstream industrial applications markets. This is because graphene faces a ‘grand challenge.’ Simply put, there is currently no method of manufacturing high-quality graphene on the industrial scale. This grand challenge looms particularly large for electronic applications where the …