Materials Science and Engineering Commons^™

Integration Of Highly Mismatched Iii-Sb Virtual Substrates On Silicon Via Interfacial Misfit Arrays For Short-, Mid-, And Long-Wave Infrared Applications, Trent Garrett

Boise State University Theses and Dissertations

Lattice constants of the III-V semiconductors range from 5.45 Å (GaP) to 6.48 Å (InSb). III-V semiconductors are grown on commercially available substrates made from binary III-V materials (e.g., GaAs, InP, and GaSb), or group IV materials (e.g., Si or Ge). These substrates offer very high quality, but only offer access to a small number of specific lattice constants. Given this constraint, it is desirable to develop growth methods that would allow the grower to modulate from the substrate lattice constant into the lattice constant of the material structure under investigation.

Device structures made from III-V semiconductors lattice-mismatched to these …

Considerations For Developing Dna-Templated Dye-Aggregate Systems, Simon Kristopher Roy

Boise State University Theses and Dissertations

Molecular excitons have been the subject of significant research interest for nearly 100 years. Molecular excitons arise when conjugated organic molecules (dyes) are excited such that the resulting excitation is delocalized over multiple dyes in a wavelike manner. The shared excited states that allow the excitation energy to hop between molecules is of particular interest for applications that can make use of the wavelike properties of excitons, including applications in quantum information science. A key challenge for developing materials for these advanced applications is to overcome the knowledge gaps associated with precisely templating dyes with spatial control of their aggregation, …

Flowermd: A Flexible Library Of Organic Workflows And Extensible Recipes For Molecular Dynamics And Machine-Learned Coarse-Grained Simulations Of Isotropic And Anisotropic Systems, Marjan Albooyeh

Boise State University Theses and Dissertations

Molecular dynamics (MD) simulations are essential tools for understanding and predicting material behavior at the atomic and molecular scale. While numerous open-source software packages exist for different stages of MD simulations, assembling a seamless, end-to-end workflow for complex multi-step simulations remains a significant challenge. In this work, we develop FlowerMD, a flexible and extensible Python-based software package that automates molecular simulation workflows, improving both reproducibility and ease of use.

FlowerMD provides modular components that simplify the end-to-end execution of MD workflows, from system initialization and force field application to simulation execution. It also automates multi-step simulation workflows through Recipes—predefined, modular …

Development And Application Of Computational Tools For Organic Molecular Structure Prediction From Small Molecule Crystal Structure Determination To Polymer Persistence Length, Madilyn E. Paul

Boise State University Theses and Dissertations

This dissertation utilized two areas of computational simulations for organic molecular structure prediction. First, we investigate the possible polymorphism of both barbituric acid dihydrate (BTADH) and violuric acid monohydrate (VAMH) using density functional theory. Crystalline structures that exhibit polymorphism have an increased level of uncertainty in predicting their chemical and physical properties. BTADH was previously thought to undergo a subtle phase transition from P2₁/n to planar Pnma at 217 K. We conclude that barbituric acid dihydrate exhibits crystalline disorder in which the molecules are crystallized in a non-merohedrally twinned P2₁/n configuration below …

Additively Manufactured Dic Patterns For Extreme Environments And The Emerging Technology Impact On The Licensing Of Nuclear Reactors, Kaelee Ann Novich

Boise State University Theses and Dissertations

At the end of 2023, countries from the United Nations Climate Change Conference announced to triple nuclear energy capacity by 2050. The United States makes up approximately 30% of the world’s nuclear capacity; however, only 19% of the energy generated in the Nation is from nuclear power plants. Majority of nuclear reactors are over 40 years old, resulting in reactor closures and no new ones being built. Accordingly, it will be impossible to triple nuclear capacity in the next 25 years by relying on only existing reactors. The nuclear fleet must expand to include advanced reactors to meet energy demand …

Reproducible Infrastructure For Modeling Thermoplastic Polymer Fusion Welding, Chris D. Jones

Boise State University Theses and Dissertations

Aircraft materials must balance the demands of being light-weight and fuel efficient with being safe, durable, and strong. Carbon-fiber reinforced polymer composites are able to meet both of these requirements, and as a result, they are being utilized more and more in aircraft manufacturing. Thermoset polymers are typically used as the matrix material in these composites; however, thermoset polymers require long curing times in large autoclave ovens in order to form chemical cross-links, which once present, cannot be melted upon further heating. As a result, joining smaller thermoset composite parts together to build larger structures requires using mechanical fasteners, which …

Empirical Models For The Prediction Of Lattice Constants In Perovskite Materials, Bryan Wright

Boise State University Theses and Dissertations

Perovskites are a class of materials famous for their many functional properties and are envisioned as a material that will pave the way for scientific advancement in the fields of renewable energy, high tech sensors, lasers, catalysis, computer chips, and many others. This wide variety of applications is not the result of a single fantastic property of perovskite materials but rather stems from the perovskite structure’s ability to display a host of functional properties. One area where there is room for significant improvement is in the rate of perovskite discovery. The high stability of the perovskite structure is responsible for …

Validating Structural Predictions Of Conjugated Macromolecules In Espaloma-Enabled Reproducible Workflows, Madilyn E. Paul, Chris D. Jones, Eric Jankowski

Boise State University Publications and Presentations

We incorporated Espaloma forcefield parameterization into MoSDeF tools for performing molecular dynamics simulations of organic molecules with HOOMD-Blue. We compared equilibrium morphologies predicted for perylene and poly-3-hexylthiophene (P3HT) with the ESP-UA forcefield in the present work against prior work using the OPLS-UA forcefield. We found that, after resolving the chemical ambiguities in molecular topologies, ESP-UA is similar to GAFF. We observed the clustering/melting phase behavior to be similar between ESP-UA and OPLS-UA, but the base energy unit of OPLS-UA was found to better connect to experimentally measured transition temperatures. Short-range ordering measured by radial distribution functions was found to be …

Representing Structural Isomer Effects In A Coarse-Grain Model Of Poly(Ether Ketone Ketone), Chris D. Jones, Jenny W. Fothergill, Rainier Barrett, Lina N. Ghanbari, Nicholas R. Enos, Olivia Mcnair, Jeffrey Wiggins, Eric Jankowski

Boise State University Publications and Presentations

Carbon-fiber composites with thermoplastic matrices offer many processing and performance benefits in aerospace applications, but the long relaxation times of polymers make it difficult to predict how the structure of the matrix depends on its chemistry and how it was processed. Coarse-grained models of polymers can enable access to these long-time dynamics, but can have limited applicability outside the systems and state points that they are validated against. Here we develop and validate a minimal coarse-grained model of the aerospace thermoplastic poly(etherketoneketone) (PEKK). We use multistate iterative Boltzmann inversion to learn potentials with transferability across thermodynamic states relevant to PEKK …

Multi-Scale Modeling Of Dna-Templated Aggregates For Excitonic Applications, German Barcenas Moncada

Boise State University Theses and Dissertations

Quantum entanglement occupies a central role in the application of quantum mechanics towards emerging technologies of quantum information systems. Meanwhile, quantum entanglement is believed to be observed at room temperature in photosynthetic complexes in plants and algae through the energy transfer of dye molecules. The goal of this project is to engineer dye properties and their arrangement when dyes and aggregates are covalently attached to DNA so that the emergent property of exciton delocalization is as coherent, predictable, detectable and controllable. The creation of such a platform would enable the continued study of near room-temperature quantum entanglement and the more …

Stability Of Nuclear Thermocouples, Scott Riley

Boise State University Theses and Dissertations

The mission of the Department of Energy, Office of Nuclear Energy (DOE-NE) is to advance nuclear power as a resource capable of meeting the nation’s energy, environmental and national security needs by resolving technical, cost, safety, proliferation resistance, and security barriers through research and development. In the pursuit of safer and more economic energy production from existing nuclear reactors and future generation IV reactors, new cladding, fuel, and structural materials are being developed. However, data on the performance of these materials in accident scenarios and relevant generation IV reactor conditions is limited. Currently, thermocouples are the most commonly used temperature …

Development Of Recyclable Materials For Industry Using Non-Petroleum Feedstocks, Terra M. Miller-Cassman

Boise State University Theses and Dissertations

Plastics have been an essential material for over 80 years, yet we have been unable to manage the accumulation of plastic waste. The available solutions for recycling or replacing plastics are complex and costly, and thus have not kept pace with the increasing quantity of plastic waste. This dissertation describes a comprehensive, materials design approach to solving the current and future challenges of plastic waste. Recycled and recyclable materials are developed using commercial feedstocks to reduce barriers for industry adoption. In one approach, unsorted municipal solid waste is compressed at a low temperature and pressure to form rigid composite boards …

Fracture Behavior Of Advanced Technology Fuels For Light Water Reactors, Adrianna Elizabeth Lupercio

Boise State University Theses and Dissertations

The urgent call to decarbonize our energy infrastructure, while simultaneously meeting growing energy demands, highlights the need for reliable and clean energy sources. Nuclear energy provides reliable, high-capacity baseload electricity while emitting zero greenhouse gases during operation. To adequately meet the energy needs of society and maintain economic viability, it is crucial to enhance the efficiency of nuclear power plant (NPP) operations. Upgrades to NPP operations require near-term Advanced technology Fuel (ATF), such as doped UO₂, to increase the flexibility of plant operation without impacting safety margins.

Small additions of metal oxide dopants are reported to increase grain …

Assessment Of Wafer Scale Mos2 Atomic Layers Grown By Metal–Organic Chemical Vapor Deposition Using Organo-Metal, Organo-Sulfide, And H2S Precursors, Michael Curtis, Olivia Moryan, Nicholas Mckibben, Josh Eixenberger, Chen Chen, Karthik Chinnathambi, Sergej Pasko, Salim El Kazzi, Joan M. Redwing, David Estrada

Materials Science and Engineering Faculty Publications and Presentations

Transition Metal Dichalcogenides (TMDs) are a unique class of materials that exhibit attractive electrical and optical properties which have generated significant interest for applications in microelectronics, optoelectronics, energy storage, and sensing. Considering the potential of these materials to impact such applications, it is crucial to develop a reliable and scalable synthesis process that is compatible with modern industrial manufacturing methods. Metal–organic chemical vapor deposition (MOCVD) offers an ideal solution to produce TMDs, due to its compatibility with large-scale production, precise layer control, and high material purity. Optimization of MOCVD protocols is necessary for effective TMD synthesis and integration into mainstream …

Comparison Of Pm-Hip To Forged Sa508 Pressure Vessel Steel Under High-Dose Neutron Irradiation, Wen Jiang, Yangyang Zhao, Yu Lu, Yaqiao Wu, David Frazer, Donna P. Guillen, David W. Gandy, Janelle P. Wharry

Materials Science and Engineering Faculty Publications and Presentations

Powder metallurgy with hot isostatic pressing (PM-HIP) is an advanced manufacturing process that is envisioned to replace forging for heavy nuclear components, including the reactor pressure vessel (RPV). But PM-HIP products must at least demonstrate comparable irradiation tolerance than forgings in order to be qualified for nuclear applications. The objective of this study is to directly compare PM-HIP to forged SA508 Grade 3 Class 1 low-alloy RPV steel at two neutron irradiation conditions: ∼0.5–1.0 displacements per atom (dpa) at ∼270 °C and ∼370 °C. PM-HIP SA508 experiences greater irradiation hardening and embrittlement (total elongation) than forged SA508. However, uniform elongation …

High Temperature Validation Of A Line Heat Source Technique For In-Pile Thermal Conductivity Determination, Katelyn Wada, Allyssa Bateman, Tony Valayil Varghese, Austin Fleming, Brian J. Jaques, David Estrada

Materials Science and Engineering Faculty Publications and Presentations

In-pile instrumentation is critical for advancing operations and materials discovery in the nuclear industry. Ensuring optimal performance of sensors in high temperatures is the first step in demonstrating their viability in the harsh in-pile environment. This work demonstrates the high temperature capabilities of a line heat source and measurement technique previously shown to extract thermal conductivity of nuclear fuel sized samples within a laboratory environment at room temperature. This method uses a hybrid AC/DC measurement technique to obtain rapid measurements of the temperature dependent voltage change of a heater wire, which also acts as a resistance thermometer. Once the temperature …

Stabilization Of Layered Transition Metal Oxide Positive Electrodes At High Potential For Sodium Ion Batteries, Eric Gabriel

Boise State University Theses and Dissertations

As global demand for energy storage rises in response to the proliferation of electric vehicles and intermittent renewable energy sources, the resources associated with popular energy storage systems are increasingly strained. Lithium ion batteries (LIBs) rely heavily on elements with low abundance and unstable supply chains, while sodium ion batteries (SIBs) are a promising alternative technology based on abundant, globally available elements such as iron and sodium. However, the electrochemical performance of SIBs must be improved to enable their commercial viability. In the class of layered transition metal oxide (LTMOs) materials that are strong candidates as positive electrode materials for …

Theoretical Model Of Femtosecond Coherence Spectroscopy Of Vibronic Excitons In Molecular Aggregates, Alexander J. Rode, Paul C. Arpin, Daniel B. Turner

Materials Science and Engineering Faculty Publications and Presentations

When used as pump pulses in transient absorption spectroscopy measurements, femtosecond laser pulses can produce oscillatory signals known as quantum beats. The quantum beats arise from coherent superpositions of the states of the sample and are best studied in the Fourier domain using Femtosecond Coherence Spectroscopy (FCS), which consists of one-dimensional amplitude and phase plots of a specified oscillation frequency as a function of the detection frequency. Prior works have shown ubiquitous amplitude nodes and π phase shifts in FCS from excited-state vibrational wavepackets in monomer samples. However, the FCS arising from vibronic-exciton states in molecular aggregates have not been …

Corrigendum To "Comparing Structure-Property Evolution For Pm-Hip And Forged Alloy 625 Irradiated With Neutrons To 1dpa" [Mater. Sci. Eng. A (2022) 144058], Caleb Clement, Sowmya Panuganti, Patrick H. Warren, Yangyang Zhao, Yu Lu, Katelyn Wheeler, David Frazer, Donna P. Guillen, David W. Gandy, Janelle P. Wharry

Materials Science and Engineering Faculty Publications and Presentations

The authors regret that after publication, they discovered that the dislocation loop number density was undercounted by a factor of 100 for both the PM-HIP and forged specimens. While this does not change the original major conclusions, this necessitates a change in the results presentation (Sections 3.2 and 4.1) and calculated hardening (Table 3, Fig. 5). Corrections to these affected sections are provided in this corrigendum.

Spatiotemporal Dispersion Compensation For A 200-Thz Noncollinear Optical Parametric Amplifier, William P. Carbery, Laurie A. Bizimana, Matthew S. Barclay, Nicholas D. Wright, Paul H. Davis, William B. Knowlton, Ryan D. Pensack, Paul C. Arpin, Daniel B. Turner

Materials Science and Engineering Faculty Publications and Presentations

A noncollinear optical parametric amplifier (NOPA) can produce few-cycle femtosecond laser pulses that are ideally suited for time-resolved optical spectroscopy measurements. However, the nonlinear-optical process giving rise to ultrabroadband pulses is susceptible to spatiotemporal dispersion problems. Here, we detail refinements, including chirped-pulse amplification (CPA) and pulse-front matching (PFM), that minimize spatiotemporal dispersion and thereby improve the properties of ultrabroadband pulses produced by a NOPA. The description includes a rationale behind the choices of optical and optomechanical components, as well as assessment protocols. We demonstrate these techniques using a 1 kHz, second-harmonic Ti:sapphire pump configuration, which produces ∼5-fs duration pulses that …

Formulation And Aerosol Jet Printing Of Nickel Nanoparticle Ink For High-Temperature Microelectronic Applications And Patterned Graphene Growth, Nicholas Mckibben, Michael Curtis, Olivia Maryon, Mone’T Sawyer, Maryna Lazouskaya, Josh Eixenberger, Zhangxian Deng, David Estrada

Materials Science and Engineering Faculty Publications and Presentations

Aerosol jet printing (AJP) is an advanced manufacturing technique for directly writing nanoparticle inks onto target substrates. It is an emerging reliable, efficient, and environmentally friendly fabrication route for thin film electronics and advanced semiconductor packaging. This fabrication technique is highly regarded for its rapid prototyping, the flexibility of design, and fine feature resolution. Nickel is an attractive high-temperature packaging material due to its electrical conductivity, magnetism, and corrosion resistance. In this work, we synthesized nickel nanoparticles and formulated an AJP ink, which was printed on various material surfaces. Thermal sintering experiments were performed on the samples to explore the …

Ion Irradiation And Examination Of Additive Friction Stir Deposited 316 Stainless Steel, Priyanka Agrawa, Ching-Heng Shiau, Aishani Sharma, Zhihan Hu, Megha Dubey, Yu Lu, Lin Shao, Ramprashad Prabhakaran, Yaqiao Wu, Rajiv S. Mishra

Materials Science and Engineering Faculty Publications and Presentations

This study explored solid-state additive friction stir deposition (AFSD) as a modular manufacturing technology, with the aim of enabling a more rapid and streamlined on-site fabrication process for large meter-scale nuclear structural components with fully dense parts. Austenitic 316 stainless steel (SS) is an excellent candidate to demonstrate AFSD, as it is a commonly-used structural material for nuclear applications. The microstructural evolution and concomitant changes in mechanical properties after 5 MeV Fe⁺⁺ ion irradiation were studied comprehensively via transmission electron microscopy and nanoindentation. AFSD-processed 316 SS led to a fine-grained and ultrafine-grained microstructure that resulted in a simultaneous increase …

Self-Terminating, Heterogeneous Solid–Electrolyte Interphase Enables Reversible Li–Ether Cointercalation In Graphite Anodes, Dawei Xia, Heonjae Jeong, Dewen Hou, Lei Tao, Tianyi Li, Kristin Knight, Anyang Hu, Ethan P. Kamphaus, Dennis Nordlund, Sami Sainio, Yuzi Liu, John R. Morris, Wenqian Xu, Haibo Huang, Luxi Li, Hui Xiong, Lei Cheng, Feng Lin

Materials Science and Engineering Faculty Publications and Presentations

Ether solvents are suitable for formulating solid-electrolyte interphase (SEI)-less ion-solvent cointercalation electrolytes in graphite for Na-ion and K-ion batteries. However, ether-based electrolytes have been historically perceived to cause exfoliation of graphite and cell failure in Li-ion batteries. In this study, we develop strategies to achieve reversible Li–solvent cointercalation in graphite through combining appropriate Li salts and ether solvents. Specifically, we design 1M LiBF₄ 1,2-dimethoxyethane (G1), which enables natural graphite to deliver ~91% initial Coulombic efficiency and >88% capacity retention after 400 cycles. We captured the spatial distribution of LiF at various length scales and quantified its heterogeneity. The electrolyte …

Data-Driven Multiscale Modeling Of Dye Aggregates In Dna For Excitonic Applications, Austin Biaggne

Boise State University Theses and Dissertations

In this dissertation, a data-driven, multi-scale approach was implemented to study the structural, electronic, and dynamical behavior of dye monomers and aggregates for excitonic applications. The excitonic behavior of dye aggregates depends on both the constituent monomer properties as well as the relative dye orientations that make up the aggregate. Dye monomer properties can be augmented with substituents, but with a wide range of substituent types, ideal dye derivatives should be identified. To control the aggregation of dyes, DNA can be used as a scaffold, however, the ways in which dyes interact with each other and with DNA is not …

Investigating The Influence Of Surface Finishing Methods On Corrosion Of Additively Manufactured Ss316l, Joshua R. Fadeley

Boise State University Theses and Dissertations

Additive Manufacturing (AM), namely with metal, has seen a surge in growth and interest over recent years. A wide array of industries is developing new products to take advantage of this budding technology. In order to enable adoption of this technology, understanding of the differences of AM versus traditional manufacturing on the resultant materials properties of printed components is important. The work done for this study fell into two separate categories of work.

The first effort of this work involved the installation, certification, and operation of the first laser powder bed fusion (LPBF) printer at the Center for Advanced Energy …

Role Of Mechanical Signaling In Bone Tissue, Scott Aaron Birks

Boise State University Theses and Dissertations

As the global population ages and life expectancy continues to rise, osteoporosis continues to be a growing worldwide health concern. The International Osteoporosis Foundation reports 1 in 3 women over the age of 50 years and 1 in 5 men worldwide will experience osteoporotic fractures in their lifetime, costing between 5 and 6.5 trillion USD annually in Canada, Europe, and the United States alone. The need for preventative measures to reduce age-related bone loss is clear, not only to improve quality of life for countless individuals but also to relieve the economic burden this condition imposes.

Exercise is a proven …

Additive Manufacturing Of Microelectronic Devices For Extreme Environments, Nicholas Mckibben

Boise State University Theses and Dissertations

This work encompasses a comprehensive exploration of advanced manufacturing techniques for fabricating microelectronic devices compatible with extreme environments. The research integrates the fields of chemistry, nanomaterials, and additive manufacturing to achieve remarkable progress in sensor development, with a particular emphasis on aerosol jet printing (AJP), surface acoustic wave (SAW) devices, patterned graphene growth, and surface functionalization. The investigation begins with the AJP process development of a commercial silver nanoparticle ink, culminating in the fabrication of a piezoelectric SAW transducer that was prototyped as a high-temperature thermometer, showing excellent linearity when validated to 200°C. Next, the investigation continued with the development …

Novel Sensors And Measurement Techniques For Thermal Properties In Extreme Environments, Katelyn Wada

Boise State University Theses and Dissertations

Advancements in thermal properties analysis is crucial for improvement of existing and next generation reactors, space exploration, and environmental safety. Extreme environments pose a great hurdle for instrumentation to measure real time thermal properties due to the extreme temperatures, high radiation, and variable electromagnetic environments. Nevertheless, measurement systems are tremendously important for the design, P.E.rformance, and safety considerations of nuclear fuels, space crafts, and deep sea/deep earth drilling. Thermal properties may change significantly in these environments creating challenging problems for temperature and thermal conductivity measurement systems. A recent focus has surrounded improvements in such systems for accurate determination of temperature …

Pursuing Excitonic Energy Transfer With Programmable Dna-Based Optical Breadboards, Divita Mathur, Sebastián A. Díaz, Niko Hildebrandt, Ryan D. Pensack, Bernard Yurke, Austin Biaggne, Lan Li, Joseph S. Melinger, Mario G. Ancona, William B. Knowlton, Igor L. Medintz

Materials Science and Engineering Faculty Publications and Presentations

DNA nanotechnology has now enabled the self-assembly of almost any prescribed 3-dimensional nanoscale structure in large numbers and with high fidelity. These structures are also amenable to site-specific modification with a variety of small molecules ranging from drugs to reporter dyes. Beyond obvious application in biotechnology, such DNA structures are being pursued as programmable nanoscale optical breadboards where multiple different/identical fluorophores can be positioned with sub-nanometer resolution in a manner designed to allow them to engage in multistep excitonic energy-transfer (ET) via Förster resonance energy transfer (FRET) or other related processes. Not only is the ability to create such complex …

Exciton Delocalization In A Fully Synthetic Dna-Templated Bacteriochlorin Dimer, Olga A. Mass, Devan R. Watt, Lance K. Patten, Ryan D. Pensack, Jeunghoon Lee, Daniel B. Turner, Bernard Yurke, William B. Knowlton

Materials Science and Engineering Faculty Publications and Presentations

A bacteriochlorophyll a (Bchla) dimer is a basic functional unit in the LH1 and LH2 photosynthetic pigment–protein antenna complexes of purple bacteria, where an ordered, close arrangement of Bchla pigments—secured by noncovalent bonding to a protein template—enables exciton delocalization at room temperature. Stable and tunable synthetic analogs of this key photosynthetic subunit could lead to facile engineering of exciton-based systems such as in artificial photosynthesis, organic optoelectronics, and molecular quantum computing. Here, using a combination of synthesis and theory, we demonstrate that exciton delocalization can be achieved in a dimer of a synthetic bacteriochlorin (BC …