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Faculty Publications

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Articles 1 - 30 of 129

Full-Text Articles in Materials Science and Engineering

Effects Of Niobium On The Mechanical And Oxidation Properties Of Additively Manufactured Tungsten, Alexander Lesieur, Cayla Eckley, Ryan A. Kemnitz May 2026

Effects Of Niobium On The Mechanical And Oxidation Properties Of Additively Manufactured Tungsten, Alexander Lesieur, Cayla Eckley, Ryan A. Kemnitz

Faculty Publications

Although additive manufacturing presents a novel and customizable approach to fabricating tungsten (W) alloys, the layer-by-layer production technique presents a unique set of processing challenges which are further exacerbated by the metal’s refractory properties. In this study, additions of niobium (Nb) were found to improve the mechanical properties and oxidation resistance of additively manufactured W. Microstructural investigation revealed the effect of Nb on the cracking, grain size, and texture in the as-built material. Mechanical compression testing showed significant improvement in ductility with increasing Nb content. The low concentrations of Nb used did not induce large changes in the yield strength …

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Improving Hydrogen Storage Kinetics Of Polymeric Composites Via Additions Of La0.6Ce0.4Ni5 And Carbon Particles, Muhammad M. Rahman, Fenil J. Desai, Ramazan Asmatulu, Md. Nizam Uddin, Karina Suarez-Alcantara Mar 2026

Improving Hydrogen Storage Kinetics Of Polymeric Composites Via Additions Of La0.6Ce0.4Ni5 And Carbon Particles, Muhammad M. Rahman, Fenil J. Desai, Ramazan Asmatulu, Md. Nizam Uddin, Karina Suarez-Alcantara

Faculty Publications

Nanostructured metal hydrides have garnered interest in their potential to store hydrogen safely and effectively as an energy carrier. By partially substituting lanthanum (La) with cerium (Ce), the structure of lanthanum pentanickel (LaNi5) was maintained to create a novel encapsulated La–Ce–Ni-based metal hydride (La0.6Ce0.4Ni5). The incorporation of metal-polymer composites can protect metal hydrides from oxidation and enhance cyclic stability. Carbon-based materials such as graphene and multi-walled carbon nanotubes (MWCNTs) not only store hydrogen but also improve the reaction kinetics and address thermal management issues. This study presents La0.6Ce0.4Ni …

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Fuel Adulteration Detection Using Open-Ended Coaxial Line And Circular Waveguide Techniques, Abdulrahman Alofi, Ahmed Shamseldin, Sharif Iqbal M. Sheikh, Hussein Attia Oct 2025

Fuel Adulteration Detection Using Open-Ended Coaxial Line And Circular Waveguide Techniques, Abdulrahman Alofi, Ahmed Shamseldin, Sharif Iqbal M. Sheikh, Hussein Attia

Faculty Publications

Fuel adulteration, the practice of blending lower-quality substances like kerosene with gasoline, poses significant challenges for ensuring fuel quality and safety. This study investigates two electromagnetic-based methods for detecting such adulteration: the open-ended coaxial line method and the circular waveguide method. The results reveal that the open-ended coaxial line technique is particularly effective in detecting kerosene contamination, identifying levels as low as 10% by measuring changes in the dielectric constant of the gasoline-kerosene mixture. Operating in the frequency range of 0.25–1.25 GHz, this method captures subtle changes in permittivity. In contrast, the circular waveguide method evaluates contamination by monitoring shifts …

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Intrinsic Defects (Vacancies And Antisites) In Neutron Irradiated Cdsip2 Crystals, Timothy D. Gustafson, Elizabeth M. Scherrer, Nancy C. Giles, Kevin T. Zawilski, Peter G. Schunemann, Jonathan E. Slagle, Kent L. Averett, Larry E. Halliburton Oct 2025

Intrinsic Defects (Vacancies And Antisites) In Neutron Irradiated Cdsip2 Crystals, Timothy D. Gustafson, Elizabeth M. Scherrer, Nancy C. Giles, Kevin T. Zawilski, Peter G. Schunemann, Jonathan E. Slagle, Kent L. Averett, Larry E. Halliburton

Faculty Publications

Cadmium silicon phosphide (CdSiP2) is a nonlinear optical material widely used in optical parametric oscillators. Intrinsic defects (vacancies and antisites) are responsible for unwanted broad optical absorption bands in these crystals that degrade the performance of the devices. In the present work, optical absorption and electron paramagnetic resonance (EPR) spectra are acquired (at room temperature and 12 K, respectively) from a neutron-irradiated CdSiP2 crystal. After the irradiation, the crystal is highly absorbing from the band edge near 600 nm to beyond 1.3 μm because of overlapping defect-related absorption bands. Heating to 550 °C removes nearly all the …

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Tension–Compression Fatigue Of A Hybrid Polymer-Matrix/Ceramic-Matrix Composite At Elevated Temperature, Marina B. Ruggles-Wrenn, Joshua Schmidt Jul 2024

Tension–Compression Fatigue Of A Hybrid Polymer-Matrix/Ceramic-Matrix Composite At Elevated Temperature, Marina B. Ruggles-Wrenn, Joshua Schmidt

Faculty Publications

Fully reversed tension–compression fatigue of a hybrid material comprising polymer matrix composite (PMC) co-cured with a ceramic matrix composite (CMC) was investigated. The PMC portion had a polyimide matrix reinforced with 15 plies of carbon fibers woven in an eight-harness satin weave (8HSW). The CMC portion had three plies of a quartz-fiber 8HSW fabric in a zirconia-based ceramic matrix. The hybrid PMC/CMC was developed for use in aerospace thermal protection systems (TPS). Hence, the experimental setup aimed to simulate the TPS service environment—the CMC side was kept at 329 °C, whereas the PMC side was open to laboratory air. Compression …

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A First Step Towards Understanding Thermomechanical Behavior Of The Nb-Cr System Through Interatomic Potential Development And Molecular Dynamics Simulations, Lucas A. Heaton, Adib J. Samin Jun 2024

A First Step Towards Understanding Thermomechanical Behavior Of The Nb-Cr System Through Interatomic Potential Development And Molecular Dynamics Simulations, Lucas A. Heaton, Adib J. Samin

Faculty Publications

Utilizing a preliminary interatomic potential, this work represents an initial exploration into the thermomechanical behavior of NbCr solid solutions. Specifically, it examines the effect of different amounts of Cr solute, for which information in the literature is limited. The employed interatomic potential was developed according to the embedded atom model (EAM), and was trained on data derived from density functional theory calculations. While the potential demonstrated reasonable accuracy and predictive power when tested, various results highlight deficiencies and encourage further development and training. Mechanical strength, heat capacities, thermal expansion coefficients, and thermal conductivities were found to decrease with Cr content. …

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Deep Selenium Donors In Zngep2 Crystals: An Electron Paramagnetic Resonance Study Of A Nonlinear Optical Material, Timothy D. Gustafson, Larry E. Halliburton, Nancy C. Giles, Peter G. Schunemann, Kevin T. Zawilski, J. Jesenovec, Kent L. Averett, Jonathan E. Slagle [*] Apr 2024

Deep Selenium Donors In Zngep2 Crystals: An Electron Paramagnetic Resonance Study Of A Nonlinear Optical Material, Timothy D. Gustafson, Larry E. Halliburton, Nancy C. Giles, Peter G. Schunemann, Kevin T. Zawilski, J. Jesenovec, Kent L. Averett, Jonathan E. Slagle [*]

Faculty Publications

Zinc germanium diphosphide (ZnGeP2) is a ternary semiconductor best known for its nonlinear optical properties. A primary application is optical parametric oscillators operating in the mid-infrared region. Controlled donor doping provides a method to minimize the acceptor-related absorption bands that limit the output power of these devices. In the present study, a ZnGeP2 crystal is doped with selenium during growth. Selenium substitutes for phosphorus and serves as a deep donor. Significant concentrations of native defects (zinc vacancies, germanium-on-zinc antisites, and phosphorous vacancies) are also present in the crystal. Electron paramagnetic resonance (EPR) is used to establish the …

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Effect Of Fabrication Parameters On The Ferroelectricity Of Hafnium Zirconium Oxide Films: A Statistical Study, Guillermo A. Salcedo, Ahmad E. Islam, Elizabeth Reichley, Michael Dietz, Christine M. Schubert Kabban, Kevin D. Leedy, Tyson C. Back, Weison Wang, Andrew Green, Timothy S. Wolfe, James M. Sattler Mar 2024

Effect Of Fabrication Parameters On The Ferroelectricity Of Hafnium Zirconium Oxide Films: A Statistical Study, Guillermo A. Salcedo, Ahmad E. Islam, Elizabeth Reichley, Michael Dietz, Christine M. Schubert Kabban, Kevin D. Leedy, Tyson C. Back, Weison Wang, Andrew Green, Timothy S. Wolfe, James M. Sattler

Faculty Publications

Ferroelectricity in hafnium zirconium oxide (Hf1−xZrxO2) and the factors that impact it have been a popular research topic since its discovery in 2011. Although the general trends are known, the interactions between fabrication parameters and their effect on the ferroelectricity of Hf1−xZrxO2 require further investigation. In this paper, we present a statistical study and a model that relates Zr concentration (x), film thickness (tf), and annealing temperature (Ta) with the remanent polarization (Pr) in tungsten (W)-capped Hf1−xZrxO2. …

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The Behavior Of ½⟨111⟩ Screw Dislocations In W–Mo Alloys Analyzed Through Atomistic Simulations, Lucas A. Heaton, Kevin Chu, Adib J. Samin Feb 2024

The Behavior Of ½⟨111⟩ Screw Dislocations In W–Mo Alloys Analyzed Through Atomistic Simulations, Lucas A. Heaton, Kevin Chu, Adib J. Samin

Faculty Publications

Analyzing plastic flow in refractory alloys is relevant to many different commercial and technological applications. In this study, screw dislocation statics and dynamics were studied for various compositions of the body-centered cubic binary alloy tungsten–molybdenum (W–Mo). The core structure did not appear to change for different alloy compositions, consistent with the literature. The pure tungsten and pure molybdenum samples had the lowest plastic flow, while the highest dislocation velocities were observed for equiatomic, W0.5Mo0.5 alloys. In general, dislocation velocities were found to largely align with a well-established dislocation mobility phenomenological model supporting two discrete dislocation mobility regimes, …

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Residual Optical Absorption From Native Defects In Cdsip2 Crystals, Timothy D. Gustafson, Nancy C. Giles, Elizabeth M. Scherrer, Kevin T. Zawilski, Peter G. Schunemann, Kent L. Averett, Jonathan E. Slagle, Larry E. Halliburton Feb 2024

Residual Optical Absorption From Native Defects In Cdsip2 Crystals, Timothy D. Gustafson, Nancy C. Giles, Elizabeth M. Scherrer, Kevin T. Zawilski, Peter G. Schunemann, Kent L. Averett, Jonathan E. Slagle, Larry E. Halliburton

Faculty Publications

CdSiP2 crystals are used in optical parametric oscillators to produce tunable output in the mid-infrared. As expected, the performance of the OPOs is adversely affected by residual optical absorption from native defects that are unintentionally present in the crystals. Electron paramagnetic resonance (EPR) identifies these native defects. Singly ionized silicon vacancies (V-Si) are responsible for broad optical absorption bands peaking near 800, 1033, and 1907 nm. A fourth absorption band, peaking near 630 nm, does not involve silicon vacancies. Exposure to 1064 nm light when the temperature of the CdSiP2 crystal is near 80K converts …

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A Computational Approach For Mapping Electrochemical Activity Of Multi-Principal Element Alloys, Jodie A. Yuwono, Xinyu Li, Tyler D. Dolezal, Adib J. Samin, Javen Qinfeng Shi, Zhipeng Li, Nick Birbilis Nov 2023

A Computational Approach For Mapping Electrochemical Activity Of Multi-Principal Element Alloys, Jodie A. Yuwono, Xinyu Li, Tyler D. Dolezal, Adib J. Samin, Javen Qinfeng Shi, Zhipeng Li, Nick Birbilis

Faculty Publications

Multi principal element alloys (MPEAs) comprise an atypical class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study a high corrosion resistance. In the context of MPEA design, the vast number of potential alloying elements and the staggering number of elemental combinations favours a computational alloy design approach. In order to computationally assess the prospective corrosion performance of MPEA, an approach was developed in this study. A density functional theory (DFT) – based Monte Carlo method was used for the development of MPEA ‘structure’; with the AlCrTiV alloy used …

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Impact Of Silicon Ion Irradiation On Aluminum Nitride-Transduced Microelectromechanical Resonators, David D. Lynes, Joshua Young, Eric Lang, Hengky Chandrahalim Nov 2023

Impact Of Silicon Ion Irradiation On Aluminum Nitride-Transduced Microelectromechanical Resonators, David D. Lynes, Joshua Young, Eric Lang, Hengky Chandrahalim

Faculty Publications

Microelectromechanical systems (MEMS) resonators use is widespread, from electronic filters and oscillators to physical sensors such as accelerometers and gyroscopes. These devices' ubiquity, small size, and low power consumption make them ideal for use in systems such as CubeSats, micro aerial vehicles, autonomous underwater vehicles, and micro-robots operating in radiation environments. Radiation's interaction with materials manifests as atomic displacement and ionization, resulting in mechanical and electronic property changes, photocurrents, and charge buildup. This study examines silicon (Si) ion irradiation's interaction with piezoelectrically transduced MEMS resonators. Furthermore, the effect of adding a dielectric silicon oxide (SiO2) thin film is …

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Oxidation Of Hafnium Diboride—Silicon Carbide At 1500 °C In Air; Effect Of Compressive Stress, Anthony J. Degregoria, Marina B. Ruggles-Wrenn, Glen E. Pry Aug 2023

Oxidation Of Hafnium Diboride—Silicon Carbide At 1500 °C In Air; Effect Of Compressive Stress, Anthony J. Degregoria, Marina B. Ruggles-Wrenn, Glen E. Pry

Faculty Publications

The long-term oxidation behavior of HfB2 and of HfB2-20 vol.% SiC was studied. Test samples of each material were oxidized at 1500 °C in air using a box furnace. The exposure times were 0, 0.5, 1, 2, 3, 6, 9, 12, 15, 30, 45 and 90 h. Weight gain, oxide scale composition and oxide scale thickness were characterized for both materials. Crystal structure of the surface scales was analyzed using x-ray diffraction. Oxide scales were further characterized via scanning electron microscopy with energy dispersive spectroscopy analysis. For HfB2 the oxide scale consists predominantly of porous HfO …

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Intrinsic Point Defects (Vacancies And Antisites) In Cdgep2 Crystals, Timothy D. Gustafson, Nancy C. Giles, Peter G. Schunemann, Kevin T. Zawilski, Kent L. Averett, Jonathan E. Slagle, Larry E. Halliburton Jun 2023

Intrinsic Point Defects (Vacancies And Antisites) In Cdgep2 Crystals, Timothy D. Gustafson, Nancy C. Giles, Peter G. Schunemann, Kevin T. Zawilski, Kent L. Averett, Jonathan E. Slagle, Larry E. Halliburton

Faculty Publications

Cadmium germanium diphosphide (CdGeP2) crystals, with versatile terahertz-generating properties, belong to the chalcopyrite family of nonlinear optical materials. Other widely investigated members of this family are ZnGeP2 and CdSiP2. The room-temperature absorption edge of CdGeP2 is near 1.72 eV (720 nm). Cadmium vacancies, phosphorous vacancies, and germanium-on-cadmium antisites are present in as-grown CdGeP2 crystals. These unintentional intrinsic point defects are best studied below room temperature with electron paramagnetic resonance (EPR) and optical absorption. Prior to exposure to light, the defects are in charge states that have no unpaired spins. Illuminating a CdGeP2 …

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Advancing Flame Retardant Prediction: A Self-Enforcing Machine Learning Approach For Small Datasets, Cheng Yan, Xiang Lin, Xiaming Feng, Hongyu Yang, Patrick Mensah, Guoqiang Li Jun 2023

Advancing Flame Retardant Prediction: A Self-Enforcing Machine Learning Approach For Small Datasets, Cheng Yan, Xiang Lin, Xiaming Feng, Hongyu Yang, Patrick Mensah, Guoqiang Li

Faculty Publications

Improving the fireproof performance of polymers is crucial for ensuring human safety and enabling future space colonization. However, the complexity of the mechanisms for flame retardant and the need for customized material design pose significant challenges. To address these issues, we propose a machine learning (ML) framework based on substructure fingerprinting and self-enforcing deep neural networks (SDNN) to predict the fireproof performance of flame-retardant epoxy resins. Our model is based on a comprehensive understanding of the physical mechanisms of materials and can predict fireproof performance and eliminate the needs for properties descriptors, making it more convenient than previous ML models. …

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Intrinsically Stretchable Three Primary Light-Emitting Films Enabled By Elastomer Blend For Polymer Light-Emitting Diodes, Min Woo Jeong, Jin Hyun Ma, Jae Sung Shin, Jun Su Kim, Guorong Ma, Tae Uk Nam, Xiaodan Gu, Seong Jun Kang, Jin Young Oh Jun 2023

Intrinsically Stretchable Three Primary Light-Emitting Films Enabled By Elastomer Blend For Polymer Light-Emitting Diodes, Min Woo Jeong, Jin Hyun Ma, Jae Sung Shin, Jun Su Kim, Guorong Ma, Tae Uk Nam, Xiaodan Gu, Seong Jun Kang, Jin Young Oh

Faculty Publications

Intrinsically stretchable light-emitting materials are crucial for skin-like wearable displays; however, their color range has been limited to green-like yellow lights owing to the restricted stretchable light-emitting materials (super yellow series materials). To develop skin-like full-color displays, three intrinsically stretchable primary light-emitting materials [red, green, and blue (RGB)] are essential. In this study, we report three highly stretchable primary light-emitting films made from a polymer blend of conventional RGB light-emitting polymers and a nonpolar elastomer. The blend films consist of multidimensional nanodomains of light-emitting polymers that are interconnected in an elastomer matrix for efficient light-emitting under strain. The RGB blend …

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Fast-, Light-Cured Scintillating Plastic For 3d-Printing Applications, Brian G. Frandsen, Michael Febbraro, Thomas Ruland, Theodore W. Stephens, Paul A. Hausladen, Juan J. Manfredi, James E. Bevins Mar 2023

Fast-, Light-Cured Scintillating Plastic For 3d-Printing Applications, Brian G. Frandsen, Michael Febbraro, Thomas Ruland, Theodore W. Stephens, Paul A. Hausladen, Juan J. Manfredi, James E. Bevins

Faculty Publications

Additive manufacturing techniques enable a wide range of possibilities for novel radiation detectors spanning simple to highly complex geometries, multi-material composites, and metamaterials that are either impossible or cost prohibitive to produce using conventional methods. The present work identifies a set of promising formulations of photocurable scintillator resins capable of neutron-gamma pulse shape discrimination (PSD) to support the additive manufacturing of fast neutron detectors. The development of these resins utilizes a step-by-step, trial-and-error approach to identify different monomer and cross-linker combinations that meet the requirements for 3D printing followed by a 2-level factorial parameter study to optimize the radiation detection …

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Laser Powder Bed Fusion Of Molybdenum And Mo-0.1sic Studied By Positron Annihilation Lifetime Spectroscopy And Electron Backscatter Diffraction Method, Nathan E. Ellsworth, Joshua R. Machacek, Ryan A. Kemnitz, Cayla C. Eckley, Brianna M. Sexton, Joel S. Gearhart, Larry W. Burggraf Feb 2023

Laser Powder Bed Fusion Of Molybdenum And Mo-0.1sic Studied By Positron Annihilation Lifetime Spectroscopy And Electron Backscatter Diffraction Method, Nathan E. Ellsworth, Joshua R. Machacek, Ryan A. Kemnitz, Cayla C. Eckley, Brianna M. Sexton, Joel S. Gearhart, Larry W. Burggraf

Faculty Publications

Positron annihilation lifetime spectroscopy (PALS) has been used for the first time to investigate the microstructure of additively manufactured molybdenum. Despite the wide applicability of positron annihilation spectroscopy techniques to the defect analysis of metals, they have only been used sparingly to monitor the microstructural evolution of additively manufactured metals. Molybdenum and molybdenum with a dilute addition (0.1 wt%) of nano-sized silicon carbide, prepared via laser powder bed fusion (LPBF) at four different scan speeds: 100, 200, 400, and 800 mm/s, were studied by PALS and compared with electron backscatter diffraction analysis. The aim of this study was to clarify …

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Transition-Metal Ions In Β-Ga2O3 Crystals: Identification Of Ni Acceptors, Timothy D. Gustafson, Nancy C. Giles, Brian C. Holloway, J. Jesenovec, B. L. Dutton, M. D. Mccluskey, Larry E. Halliburton Nov 2022

Transition-Metal Ions In Β-Ga2O3 Crystals: Identification Of Ni Acceptors, Timothy D. Gustafson, Nancy C. Giles, Brian C. Holloway, J. Jesenovec, B. L. Dutton, M. D. Mccluskey, Larry E. Halliburton

Faculty Publications

Excerpt: Transition-metal ions (Ni, Cu, and Zn) in β-Ga2O3 crystals form deep acceptor levels in the lower half of the bandgap. In the present study, we characterize the Ni acceptors in a Czochralski-grown crystal and find that their (0/−) level is approximately 1.40 eV above the maximum of the valence band.

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Adiabatic Shear Banding In Nickel And Nickel-Based Superalloys: A Review, Russell A. Rowe, Paul G. Allison, Anthony N. Palazotto, Keivan Davami Nov 2022

Adiabatic Shear Banding In Nickel And Nickel-Based Superalloys: A Review, Russell A. Rowe, Paul G. Allison, Anthony N. Palazotto, Keivan Davami

Faculty Publications

This review paper discusses the formation and propagation of adiabatic shear bands in nickel-based superalloys. The formation of adiabatic shear bands (ASBs) is a unique dynamic phenomenon that typically precedes catastrophic, unpredicted failure in many metals under impact or ballistic loading. ASBs are thin regions that undergo substantial plastic shear strain and material softening due to the thermo-mechanical instability induced by the competitive work hardening and thermal softening processes. Dynamic recrystallization of the material’s microstructure in the shear region can occur and encourages shear localization and the formation of ASBs. Phase transformations are also often seen in ASBs of ferrous …

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Optimizing Switching Of Non-Linear Properties With Hyperbolic Metamaterials, James A. Ethridge, John G. Jones, Manuel R. Ferdinandus, Michael J. Havrilla, Michael A. Marciniak Nov 2022

Optimizing Switching Of Non-Linear Properties With Hyperbolic Metamaterials, James A. Ethridge, John G. Jones, Manuel R. Ferdinandus, Michael J. Havrilla, Michael A. Marciniak

Faculty Publications

Hyperbolic metamaterials have been demonstrated to have special potential in their linear response, but the extent of their non-linear response has not been extensively modeled or measured. In this work, novel non-linear behavior of an ITO/SiO2 layered hyperbolic metamaterial is modeled and experimentally confirmed, specifically a change in the sign of the non-linear absorption with intensity. This behavior is tunable and can be achieved with a simple one-dimensional layered design. Fabrication was performed with physical vapor deposition, and measurements were conducted using the Z-scan technique. Potential applications include tunable optical switches, optical limiters, and tunable components of laser sources.

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Oxygen Vacancies In Lib3O5 Crystals And Their Role In Nonlinear Absorption, Brian C. Holloway, Christopher A. Lenyk, Timothy D. Gustafson, Nancy C. Giles Oct 2022

Oxygen Vacancies In Lib3O5 Crystals And Their Role In Nonlinear Absorption, Brian C. Holloway, Christopher A. Lenyk, Timothy D. Gustafson, Nancy C. Giles

Faculty Publications

LiB3O5 (LBO) crystals are used to generate the second, third, and fourth harmonics of near-infrared solid-state lasers. At high power levels, the material’s performance is adversely affected by nonlinear absorption. We show that as-grown crystals contain oxygen and lithium vacancies. Transient absorption bands are formed when these intrinsic defects serve as traps for “free” electrons and holes created by x rays or by three- and four-photon absorption processes. Trapped electrons introduce a band near 300 nm and trapped holes produce bands in the 500-600 nm region. Electron paramagnetic resonance (EPR) is used to identify and characterize the …

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Computational Methods To Simulate Molten Salt Thermophysical Properties, Talmage Porter, Michael M. Vaka, Parker Steenblik, Dennis Della Corte Jun 2022

Computational Methods To Simulate Molten Salt Thermophysical Properties, Talmage Porter, Michael M. Vaka, Parker Steenblik, Dennis Della Corte

Faculty Publications

Molten salts are important thermal conductors used in molten salt reactors and solar applications. To use molten salts safely, accurate knowledge of their thermophysical properties is necessary. However, it is experimentally challenging to measure these properties and a comprehensive evaluation of the full chemical space is unfeasible. Computational methods provide an alternative route to access these properties. Here, we summarize the developments in methods over the last 70 years and cluster them into three relevant eras. We review the main advances and limitations of each era and conclude with an optimistic perspective for the next decade, which will likely be …

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Optically Active Selenium Vacancies In Baga4Se7 Crystals, Brian C. Holloway, Timothy D. Gustafson, Christopher A. Lenyk, Nancy C. Giles, Kevin T. Zawilski, Peter G. Schunemann, Kent L. Averett, Larry E. Halliburton Nov 2021

Optically Active Selenium Vacancies In Baga4Se7 Crystals, Brian C. Holloway, Timothy D. Gustafson, Christopher A. Lenyk, Nancy C. Giles, Kevin T. Zawilski, Peter G. Schunemann, Kent L. Averett, Larry E. Halliburton

Faculty Publications

Barium gallium selenide (BaGa4Se7) is a recently developed nonlinear optical material with a transmission window extending from 470 nm to 17 μm. A primary application of these crystals is the production of tunable mid-infrared laser beams via optical parametric oscillation. Unintentional point defects, such as selenium vacancies, cation vacancies (barium and/or gallium), and trace amounts of transition-metal ions, are present in BaGa4Se7 crystals and may adversely affect device performance. Electron paramagnetic resonance (EPR) and optical absorption are used to identify and characterize these defects. Five distinct EPR spectra, each representing an electron …

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Electromagnetic Wave Propagation For Industry And Biomedical Applications, Fred Lacy Jun 2021

Electromagnetic Wave Propagation For Industry And Biomedical Applications, Fred Lacy

Faculty Publications

Superconductors have a wide array of applications, such as medical imaging, supercomputing, and electric power transmission, but superconducting materials only operate at very cold temperatures. Thus, the quest to engineer room temperature superconductors is currently a hot topic of research. To accomplish this mission, it is important to have a complete understanding of the material properties that are being used to create these superconductors. Understanding the atomic and electromagnetic properties of the prospective materials will provide tremendous insight into the best choice for the materials. Therefore, a theoretical model that incorporates electromagnetic field theory and quantum mechanics principles is utilized …

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International Journal Of Electrical And Computer Engineering, Fred Lacy Feb 2021

International Journal Of Electrical And Computer Engineering, Fred Lacy

Faculty Publications

A superconductor has the ability to conduct electricity perfectly and exclude magnetic fields from its interior. In order to understand electromagnetic characteristics of superconductors, their material properties need to be examined. To facilitate this understanding, a theoretical model based on concepts of electromagnetics is presented to explain the electrical and magnetic properties of superconductors. The permittivity response is the key aspect of the model and it describes the electrical resistance response and why it vanishes at the material’s critical temperature. The model also explains the behavior of magnetic fields and why they cannot exist inside superconducting materials. The theoretical concepts …

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Photoinduced Trapping Of Charge At Sulfur Vacancies And Copper Ions In Photorefractive Sn2P2S6 Crystals, Timothy D. Gustafson, Eric M. Golden, Elizabeth M. Scherrer, Nancy C. Giles, A. A. Grabar, Sergey A. Basun, Jonathan E. Slagle [*], Larry E. Halliburton Feb 2021

Photoinduced Trapping Of Charge At Sulfur Vacancies And Copper Ions In Photorefractive Sn2P2S6 Crystals, Timothy D. Gustafson, Eric M. Golden, Elizabeth M. Scherrer, Nancy C. Giles, A. A. Grabar, Sergey A. Basun, Jonathan E. Slagle [*], Larry E. Halliburton

Faculty Publications

Electron paramagnetic resonance (EPR) is used to monitor photoinduced changes in the charge states of sulfur vacancies and Cu ions in tin hypothiodiphosphate. A Sn2P2S6 crystal containing Cu+ (3d10) ions at Sn2+ sites was grown by the chemical vapor transport method. Doubly ionized sulfur vacancies (V2+S) are also present in the as-grown crystal (where they serve as charge compensators for the Cu+ ions). For temperatures below 70 K, exposure to 532 or 633 nm laser light produces stable Cu2+ (3d9) ions, as electrons move from Cu+ ions to …

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Understanding Flow Characteristics In Metal Additive Manufacturing, Carl R. Hartsfield, Travis E. Shelton, Gregory R. Cobb, Ryan A. Kemnitz, Joseph Weber Jan 2021

Understanding Flow Characteristics In Metal Additive Manufacturing, Carl R. Hartsfield, Travis E. Shelton, Gregory R. Cobb, Ryan A. Kemnitz, Joseph Weber

Faculty Publications

In fluid flow, the frictional effects from interior surfaces of flow components create pressure loss across the surface. Understanding this inherent pressure loss due to friction and other phenomena is important when designing a flow system. For conventional manufacturing, friction loss has been empirically studied and is well known in the engineering community. However, newer manufacturing techniques, such as laser powder bed fusion (LPBF), an additive manufacturing technique, need to be understood. The inherent flow conditions resulting from the additive processes were studied. Test samples were printed with the flow path oriented in the vertical direction with different channel diameters …

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A Computational Investigation Of The Interstitial Oxidation Thermodynamics Of A Mo-Nb-Ta-W High Entropy Alloy Beyond The Dilute Regime, Adib J. Samin Dec 2020

A Computational Investigation Of The Interstitial Oxidation Thermodynamics Of A Mo-Nb-Ta-W High Entropy Alloy Beyond The Dilute Regime, Adib J. Samin

Faculty Publications

High entropy alloys (HEAs) are promising candidates for high-temperature structural material applications. Oxidation is a major factor that must be accounted for when designing such materials and it is thus important to study the oxidation behavior of HEAs to enable the optimum design of next generation materials. In this study, the thermodynamic behavior of interstitial oxygen in a Mo-Nb-Ta-W high entropy alloy was explored beyond the dilute limit. This was accomplished by sampling configurations of the HEA and HEA-oxygen systems from an isothermal–isobaric ensemble using a series of first-principle-based Monte Carlo simulations. It was found that the interstitial oxygen had …

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On The Recovery And Fatigue Life Extension Of Stainless Steel 316 Metals By Means Of Recovery Heat Treatment, Ali Haghshenas, M. M. Khonsari Oct 2020

On The Recovery And Fatigue Life Extension Of Stainless Steel 316 Metals By Means Of Recovery Heat Treatment, Ali Haghshenas, M. M. Khonsari

Faculty Publications

In this paper, we propose a methodology for enhancing the fatigue life of SS316 by performing intermittent recovery heat-treatment (RHT) in the Argon environment at different temperatures. To this end, fully-reversed fatigue bending tests are conducted on the heat-treated SS316 specimens. Damping values are obtained using the impact excitation technique to assess the damage remaining in the material after each RHT and the corresponding fatigue life. Damping is also used to distinguish the three stages of the fatigue phenomenon and the onset of crack initiation. The results show that by performing intermittent RHTs, the density of dislocation is decreased substantially …

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