Materials Science and Engineering Commons^™

High Temperature Oxidation Regime Transitions In Hafnium Carbide, Jonathan A. Scott, Xiaoqing He, David W. Lipke

Materials Science and Engineering Faculty Research & Creative Works

Understanding the oxidation behavior of hafnium carbide is crucial to its application in extreme environments. In this work, the transition in high-temperature oxidation kinetics regimes in hafnium carbide is explained based on phase equilibria considerations supported by observed changes in oxide scale microstructure evolution associated with different transformation pathways. Below, a composition-dependent critical temperature and oxygen pressure, hafnium carbide first transforms to an amorphous material with nominal composition HfO2C followed by phase separation into carbon and hafnia domains. Subsequently, gaseous transport through a nanometric pore network formed by oxidative removal of phase-separated carbon becomes rate-limiting. Above this critical point, the …

Underlying Substrate Effect On Electrochemical Activity For Hydrogen Evolution Reaction With Low-Platinum-Loaded Catalysts, Baleeswaraiah Muchharla, Peter V. Sushko, Kishor K. Sadasivuni, Wei Cao, Akash Tomar, Hani Elsayed-Ali, Adetayo Adedeji, Abdennaceur Karoui, Joshua M. Spurgeon, Bijandra Kumar

Electrical & Computer Engineering Faculty Publications

Platinum is known as the best catalyst for the hydrogen evolution reaction (HER) but the scarcity and high cost of Pt limit its widespread applicability. Herein, the role of the underlying substrate on the HER activity of dispersed Pt atoms is uncovered. A direct current magnetron sputtering technique is utilized to deposit transition metal (TM) thin films of W, Ti, and Ta as underlying substrates for extremely low loading of Pt (

Thermal Diffusivity And Acoustic Properties Of Nb Thin Films Studied By Time-Domain Thermoreflectance, Md. Obidul Islam, Hani Elsayed-Ali

Electrical & Computer Engineering Faculty Publications

The thermal diffusion and acoustic properties of Nb impacts the thermal management of devices incorporating Nb thin films such as superconducting radiofrequency (SRF) cavities and superconducting high-speed electronic devices. The diffusion and acoustic properties of 200-800 nm thick Nb films deposited on Cu substrates were investigated using time-domain thermoreflectance (TDTR). The films were examined by X-ray diffraction, scanning electron microscopy, and atomic force microscopy. The grain size and thermal diffusivity increase with film thickness. The thermal diffusivity increased from 0.100± 0.002 cm²s^-1 to 0.237± 0.002 cm²s^-1 with the increase in film thickness from 200 …

Real-Time Spectroscopic Ellipsometry For Flux Calibrations In Multi-Source Co-Evaporation Of Thin Films: Application To Rate Variations In Cuinse₂ Deposition, Dhurba R. Sapkota, Balaji Ramanujam, Puja Pradhan, Mohammed A. Razooqi Alaani, Ambalanath Shan, Michael J. Heben, Sylvain Marsillac, Nikolas J. Podraza, Robert W. Collins

Electrical & Computer Engineering Faculty Publications

Flux calibrations in multi-source thermal co-evaporation of thin films have been developed based on real-time spectroscopic ellipsometry (RTSE) measurements. This methodology has been applied to fabricate CuInSe₂ (CIS) thin film photovoltaic (PV) absorbers, as an illustrative example, and their properties as functions of deposition rate have been studied. In this example, multiple Cu layers are deposited step-wise onto the same Si wafer substrate at different Cu evaporation source temperatures (TCu). Multiple In₂Se₃ layers are deposited similarly at different In source temperatures (TIn). Using RTSE, the Cu and In₂Se₃ deposition rates are determined as …

Predictions Of Lattice Parameters In Niti High-Entropy Shape-Memory Alloys Using Different Machine Learning Models, Tu-Ngoc Lam, Jiajun Jiang, Min-Cheng Hsu, Shr-Ruei Tsai, Mao-Yuan Luo, Shuo-Ting Hsu, Wen-Jay Lee, Chung-Hao Chen, E-Wen Huang

Electrical & Computer Engineering Faculty Publications

This work applied three machine learning (ML) models—linear regression (LR), random forest (RF), and support vector regression (SVR)—to predict the lattice parameters of the monoclinic B19′ phase in two distinct training datasets: previously published ZrO₂-based shape-memory ceramics (SMCs) and NiTi-based high-entropy shape-memory alloys (HESMAs). Our findings showed that LR provided the most accurate predictions for a_c, a_m, b_m, and c_m in NiTi-based HESMAs, while RF excelled in computing βm for both datasets. SVR disclosed the largest deviation between the predicted and actual values of lattice parameters for both training datasets. A combination approach …

Investigation Of The Effect Of Preparation Parameters On The Structural And Mechanical Properties Of Gelatin/Elastin/Sodium Hyaluronate Scaffolds Fabricated By The Combined Foaming And Freeze-Drying Techniques, Mansour Qamash, S. Misagh Imani, Meisam Omidi, Ciara Glancy, Lobat Tayebi

Electrical & Computer Engineering Faculty Publications

This paper aimed to evaluate the effects of different preparation parameters, including agitation speed, agitation time, and chilling temperature, on the structural and mechanical properties of a novel gelatin/elastin/sodium hyaluronate tissue engineering scaffold, recently developed by our research group. Fabricated using a combination of foaming and freeze-drying techniques, the scaffolds were assessed to understand how these parameters influence their morphology, internal microstructure, porosity, mechanical properties, and degradation behavior. The fabrication process used in this study involved preparing a homogeneous aqueous solution containing 8% gelatin, 2% elastin, and 0.5% sodium hyaluronate (w/v), which was then subjected to mechanical agitation at speeds …

Direct Measurement Of Microwave Loss In Nb Films For Superconducting Qubits, B. Abdisatarov, D. Bafia, A. Murthy, G. Eremeev, H. E. Elsayed-Ali, J. Lee, A. Netepenko, C. P. A. Carlos, S. Leith, G. J. Rosaz, A. Romanenko, A. Grassellino

Electrical & Computer Engineering Faculty Publications

Niobium films are a key component in modern two-dimensional superconducting qubits, yet their contribution to the total qubit decay rate is not fully understood. The presence of different layers of materials and interfaces makes it difficult to identify the dominant loss channels in present two-dimensional qubit designs. In this paper, we present the study that directly correlates measurements of RF losses in such films to material parameters by investigating a high-power impulse magnetron sputtered (HiPIMS) film atop a three-dimensional niobium superconducting radio frequency (SRF) resonator. By using a 3D SRF structure, we are able to isolate the niobium film loss …

Advanced Synthesis And Rational Design Of Support Structures For Nobel Metal Heterogeneous Catalysis: Towards Enhanced Activity And Continuous Processes, Brian R. Clark

Theses and Dissertations

The field of catalysis has a wide-ranging impact. Our group has identified the constant need for improved catalytic activity in high-impact applications such as hydrosilylation and cross-coupling reactions. For these reactions, precious metal catalysts often exhibit markedly better performance than their counterparts, but they can be a significant process cost that decreases overall economic efficiencies. To address this challenge, we explored support structures that can enhance catalytic activity at low metal loadings and improve precious metal recovery through simple filtration. We found that a platinum on graphene nanoplatelet catalyst (PtGNP) synthesized via strong electrostatic adsorption with microwave irradiation (SEA-MW) exhibits …

Effect Of Annealing On Photoluminescence From Defects In Gan, Oleksandr Andrieiev

Theses and Dissertations

Annealing is a critical process in modern GaN technology, essential for achieving p-type conductivity by activating the Mg_Ga acceptor, as first demonstrated by Shuji Nakamura in the early 1990s. Despite the omnipresence of hydrogen as an impurity in GaN crystals, the precise mechanisms governing hydrogen diffusion and acceptor passivation remain only partially understood. The presented research investigates the effects of annealing-induced activation and hydrogen passivation on C and Be acceptors in GaN grown by MOCVD, HVPE, and MBE methods. We explored these effects by using several annealing techniques, gas compositions, and thermal regimes. A transient behavior between the C …

A Precision-Controlled Investigation Into The Fundamentals Which Drive The Incredible Superhydrophobic Properties Of Soot, Ashton Bressler

Theses and Dissertations

A PRECISION-CONTROLLED INVESTIGATION INTO THE FUNDAMENTALS WHICH DRIVE THE INCREDIBLE SUPERHYDROPHOBIC PROPERTIES OF SOOT

By Ashton Bressler

A thesis submitted as a partial fulfilment of the Virginia Commonwealth University requirements for a Masters of Science at Virginia Commonwealth University.

Virginia Commonwealth University, 2024.

This thesis investigates a precision controlled superhydrophobic soot surface, composed of semi-rigid linked chains of spheres, with a radii of roughly 14um. These spheres have exceptionally useful hydrophobic properties due to; their large surface area, their large triple phase line length, their low area fraction of solid-liquid interface, their ability to deform, and their strength from both …

Extrusion-Based Additive Manufacturing Of Magnetic Heat Exchange Structures For Caloric Applications, Vaibhav Sharma

Theses and Dissertations

Currently, the commercial building sector accounts for 18% of total U.S. end-use energy consumption, of which almost a third was from on-site combustion of fossil fuels for space and water heating. Magnetic heat pumping (MHP) technology is an energy-efficient, sustainable, environmentally-friendly alternative to conventional vapor-compression cooling technology. Several MHP designs today are predicted to be highly energy efficient, on condition that suitable working materials can be developed. This materials challenge has proven to be daunting due to issues associated with intricate synthesis/post-processing protocols and complications related to shaping the mostly brittle magnetocaloric alloys into thin-walled channeled regenerator structures to facilitate …

Control Of Flow Instabilities With Acoustic Metamaterials, Jensen E. Mctighe

Open Access Master's Theses

Acoustic metamaterials (AMs) have been proposed for uses in flow control, as they offer a passive control method and can be engineered independently, without needing complex fluid structure interactions simulations. For example, AMs embedded into flat plate surfaces have been demonstrated to delay (or speed up) the onset of laminar-to-turbulent boundary layer transition by attenuating (or strengthening) Tollmein-Schlicting waves through numerical simulation. However, as of present, no experimental research has been conducted to study or demonstrate the behaviors of AMs designed to interact with flow structures. An experiment was performed in which an AM was embedded into a flat plate …

Processing-Microstructure-Properties Relationships In Additively Manufactured Zrb2-Sic Ceramics, Marharyta Lakusta

Doctoral Dissertations

"The study explores the pressure less sintering (PS) and chemical compatibility of ZrB₂-30 vol.%SiC produced by additive manufacturing (AM) with CO₂. The oxidation kinetics and scale microstructures were compared for ZrB₂-SiC made by hot pressing (HP) and by AM coupled with PS. All specimens exhibited parabolic oxidation kinetics. The difference in oxidation behavior becomes evident at temperatures of 1100-1400°C (200-900h). Oxidation rates increased as grain size increased. Similar oxide scale morphologies were observed in both CO₂ and air, with an outer borosilicate layer and an inner porous ZrO₂ layer containing partially oxidized …

Structural And Magnetic Properties Of Molecular Beam Epitaxy (Mnsb2te4)X(Sb2te3)1−X Topological Materials With Exceedingly High Curie Temperature, Candice R. Forrester, Christophe Testelin, Kaushini Wickramasinghe, Ido Levy, Dominique Demaille, David Hrabovsky, Xiaxin Ding, Lisa Krusin-Elbaum, Gustavo Lopez, Maria C. Tamargo

Publications and Research

Tuning the properties of magnetic topological materials is of interest to realize exotic physical phenomena, new quantum phases and quasiparticles, and topological spintronic devices. However, current topological materials exhibit Curie temperature (T_C) values far below those needed for practical applications. In recent years, significant progress has been made to control and optimize T_C, particularly through defect-engineering of these structures. Most recently, we reported T_C values up to 80 K for (MnSb₂Te₄)_x(Sb₂Te₃)_1−x when 0.7 ≤ x ≤ 0.85 by controlling the composition x and the …

Molecular Modeling Of Phenolic Resin For Carbon-Carbon Composites, Ivan Gallegos

Dissertations, Master's Theses and Master's Reports

One of the most difficult challenges associated with space exploration is terrestrial atmospheric reentry due to the high thermal loads generated. Carbon carbon (C/C) composites have been used as heat shielding materials due to their high strengthto- weight ratio and thermal properties and their applications include heat shielding for various high temperature environments. C/C composites are manufactured by polymer-infiltration pyrolysis (PIP) via cycles of curing and pyrolysis of a prepreg which can be costly and take up to several days. Thus, C/C composites ideal candidates for computationally-driven optimization techniques, such as a multiscale Integrated Computational Materials Engineering (ICME) approach, by …

F-Temper Vs O-Temper Brazing Of 3003 Aluminum Return Bends, Mieka R. Clark

Dissertations, Master's Theses and Master's Reports

As-extruded (F-temper) 3003 return bends can provide cost savings over annealed (O-temper) return bends in aluminum heat exchangers. To assess if F-temper return bends are an alternative to the baseline O-temper bends, the grain structure, bending performance, and melting behavior were assessed through:

• Quantifying the effect of dispersoids on recrystallization
• Tracking bending behavior through grain morphology and surface texture
• Measuring the number and volume fraction of the α-Al(Mn,Fe)Si intermetallic
• Inducing incipient melting through high temperature thermal exposure.

When homogenized at 620°C and 630°C, the F-temper bends had no orange peel texture, the grain size was equivalent to the annealed product, …

Improving Cast Steel Rail Coupler Fatigue Resistance Through Local Wire-Arc Additive Manufacturing, Andrew M. Bunge

Dissertations, Master's Theses and Master's Reports

Every year, thousands of cast-steel railcar couplers suffer from corrosion-initiated fatigue cracking in similar areas of the coupler’s knuckle; between 2015 and 2018 about 90,000 knuckles were replaced, otherwise these couplers would have been at risk for unexpected failures. These types of couplers have been common in industrial use as early as 1932, hence it is desirable for a countermeasure to the fatigue cracking that does not involve significantly altering the geometry or casting process. Wire arc additive manufacturing (WAM) is a developing technology which boasts the ability to produce complex near-net-shape components; however, less attention has been paid to …

High Temperature Strength Reduces Soldering In Aluminum High Pressure Die Casting, Jacob A. Belke

Dissertations, Master's Theses and Master's Reports

Die soldering, an adhesion defect in high pressure die casting (HPDC), is a symptom of localized sticking where a localized portion of the cast material is adhered to the tooling surface causing build up over time. This requires the tooling to be serviced which incurs additional costs to the process that gets passed on to the parts. Historically, soldering has been mitigated using lubricants, coatings, and alloy chemistry modifications but solder persists.

The Tresca friction thermomechanical model suggests soldering occurs when the local interfacial shear stress between the casting and die surface exceeds the local shear strength of the casting. …

Machine Learning For Electronic Structure Prediction, Shashank Pathrudkar

Dissertations, Master's Theses and Master's Reports

Kohn-Sham density functional theory is the work horse of computational material science research. The core of Kohn-Sham density functional theory, the Kohn-Sham equations, output charge density, energy levels and wavefunctions. In principle, the electron density can be used to obtain several other properties of interest including total potential energy of the system, atomic forces, binding energies and electric constants. In this work we present machine learning models designed to bypass the Kohn-Sham equations by directly predicting electron density. Two distinct models were developed: one tailored to predict electron density for quasi one-dimensional materials under strain, while the other is applicable …

Matrix Stiffness Sensing By Nascent Adhesions And The Role Of Riam In Adhesion Assembly, Nikhil Mittal

Dissertations, Master's Theses and Master's Reports

Mechanical stiffness of the extracellular matrix (ECM) impacts many cellular functions such as proliferation, migration, and differentiation. ECM stiffness is sensed by a cell via integrin-based focal adhesions (FAs) by changing conformation and biochemical activities of molecules within FAs by the exchange of the force between the ECM and filamentous actin (F-actin). Cells in turn respond to this stiffness by generating traction force that plays an important role in many biological events such as tissue morphogenesis, stem cell differentiation, wound healing, and cancer cell metastasis. The stiffness of the extracellular matrix induces differential tension within integrin-based adhesions. Understanding stiffness sensing …

Sustainable Materials For Environment − Multifunctional Material Made From Dead Leaves And Nanostructured Materials For Antibiotic Degradation, Siyuan Fang

Dissertations, Master's Theses and Master's Reports

As environmental pollution from industrial processes and human activities continues to rise, finding efficient approaches to recycle waste materials and degrade persistent contaminants becomes increasingly critical. Dead leaves, an abundant but underutilized biomass, present an opportunity for creating value-added materials if their biocomponents can be preserved and transformed. Simultaneously, antibiotics such as tetracycline are widely found in water bodies but pose serious ecological and health risks, necessitating effective degradation methods. This dissertation addresses these challenges by leveraging natural and nanostructured materials to develop multifunctional products and advanced photocatalytic processes.

Chapter 3 of this dissertation addresses the challenge of converting waste …

Theoretical Investigations Of The Structural, Dynamical, Electronic, Magnetic, And Thermoelectric Properties Of CoMRhsi (M = Cr, Mn) Quaternary Heusler Alloys, Abdullah Hzzazi, Hind Alqurashi, Eesha Andharia, Bothina Hamad, M. O. Manasreh

Physics Faculty Publications and Presentations

The structural, dynamical, electrical, magnetic, and thermoelectric properties of CoMRhSi (M = Cr, Mn) quaternary Heusler alloys (QHAs) were investigated using density functional theory (DFT). The Y-type-II crystal structure was found to be the most stable configuration for these QHAs. Both CoCrRhSi and CoMnRhSi alloys possess a half-metallic behavior with a 100% spin-polarization as the majority spin channel is metallic. On the other hand, the minority spin channel is semiconducting with narrow indirect band gaps of 0.54 eV and 0.57 eV, respectively, along the Γ−𝑋 high symmetry line. In addition, both CoCrRhSi and CoMnRhSi alloys possess a ferromagnetic structure …

Effect Of Strain Profiling On Anisotropic Opto-Electronic Properties Of As2X3 (X =S, Te) Monolayers From First Principles, Eesha Andharia, Hind Alqurashi, Ihsan Erikat, Bothina Hamad, M. O. Manasreh

Physics Faculty Publications and Presentations

Strain Engineering is a widely adopted approach to modulate the opto-electronic performance of 2-Dimensional (2D) materials. Recently, anisotropic Van der Waals (vdW) based 2D As₂S₃ monolayer has gained significant attention within the scientific community due to its stability in ambient conditions. Similar compounds like As₂Te₃ have also been theoretically explored. However, its indirect bandgap nature limits its application in optical devices. In this study, a systematic study of compressive and tensile strain on three profiles–Uniaxial along a-axis, Uniaxial along b-axis and biaxial strain from −10% to +10%, is performed for As₂S_{3 …}

Solvent-Free Manufacturing Of Lithium-Ion Battery Electrodes Via Cold Plasma, Zhiming Liang, Tianyi Li, Holden Chi, Joseph Ziegelbauer, Kai Sun, Ming Wang, Wei Zhang, Tuo Liu, Yang-Tse Cheng, Zonghai Chen, Xiaohong Gayden, Chunmei Ban

Chemical and Materials Engineering Faculty Publications

Slurry casting has been used to fabricate lithium-ion battery electrodes for decades, which involves toxic and expensive organic solvents followed by high-cost vacuum drying and electrode calendering. This work presents a new manufacturing method using a nonthermal plasma to create inter- particle binding without using any polymeric binding materials, enabling solvent-free manufacturing electrodes with any electrochemistry of choice. The cold-plasma-coating technique enables fabricating electrodes with thickness (>200 lm), high mass loading (>30 mg cm^-2), high peel strength, and the ability to print lithium-ion batteries in an arbitrary geometry. This crosscutting, chemistry agnostic, platform technology would increase energy density, …

Processing, Stability, And High-Temperature Properties Of Doped Lacro3-Based Refractory Ceramics And Composites For Harsh Environments Sensing Applications, Javier A. Mena

Graduate Theses, Dissertations, and Problem Reports (ETD)

In order to test and monitor the operational stability and conditions of various energy, transportation, and manufacturing systems and their components, accurate sensors capable of operating at temperatures over 1000 °C in various environments for long durations are required. In addition, many of these harsh environmental systems do not permit sensors to be directly inserted into the environment, so the sensors need to be embedded into the surrounding support or thermal protective materials. Some technological and industrial applications that require the use of harsh environment conditions sensing include nuclear and chemical reactors, jet engines, heavyduty gas turbines, rotating bearings in …

Effect Of Resin Bleed Out On Compaction Behavior Of The Fiber Tow Gap Region During Automated Fiber Placement Manufacturing, Von Clyde Jamora, Virginia Rauch, Sergii G. Kravchenko, Oleksandr G. Kravchenko

Mechanical & Aerospace Engineering Faculty Publications

Automated fiber placement is a state-of-the-art manufacturing method which allows for precise control over layup design. However, AFP results in irregular morphology due to fiber tow deposition induced features such as tow gaps and overlaps. Factors such as the squeeze flow and resin bleed out, combined with large non-linear deformation, lead to morphological variability. To understand these complex interacting phenomena, a coupled multiphysics finite element framework was developed to simulate the compaction behavior around fiber tow gap regions, which consists of coupled chemo-rheological and flow-compaction analysis. The compaction analysis incorporated a visco-hyperelastic constitutive model with anisotropic tensorial prepreg viscosity, which …

Parametric Optimization Of Friction Stir Welding Of Aa6061-T6 Samples Using The Copper Donor Stir-Assisted Material Method, Aiman H. Al-Allaq, Joseph Maniscalco, Srinivasa Naik Bhukya, Zhenhua Wu, Abdelmageed Elmustafa

Mechanical & Aerospace Engineering Faculty Publications

This study presents an optimization of the process parameters for the effect of copper (Cu) donor material percentage on the friction stir welding (FSW) of AA6061-T6 alloy. Extensive factorial experiments were conducted to determine the significance of the rotational speed (ω), the transverse speed (v), the interface coefficient of friction (μ), and the Cu donor material percentage in the plunge, left, right, and downstream zones. Design Expert 13 software was used to identify the number of simulation experiments to be conducted using the Abaqus simulation software. From Design Expert 13, which is a thorough multi-objective optimization analysis software, we were …

Effect Of Post-Cured Through Thickness Reinforcement On Disbonding Behavior In Skin-Stringer Configuration, Jimesh D. Bhagatji, Christopher Morris, Yogaraja Sridhar, Bodhisatwa Bhattacharjee, Krishnanand N. Kaipa, Oleksandr G. Kravchenko

Mechanical & Aerospace Engineering Faculty Publications

An experimental investigation of interlaminar toughness for post-cured through-thickness reinforcement (PTTR) skin-stringer sub-element is presented. The improvement in the crack resistance capability of skin-stringer samples was shown through experimental testing and finite element analysis (FEA) modeling. The performance of PTTR was evaluated on a pristine and initial-disbond of the skin-stringer specimen. A macro-scale pin-spring modeling approach was employed in FEA using a non-linear spring to capture the pin failure under the mixed-mode load. The experimental results showed a 15.5% and 20.9% increase in strength for the pristine-PTTR and initial-disbond PTTR specimens, respectively. The modeling approach accurately represents the overall structural …

A Review On Biochar As An Adsorbent For Pb(Ii) Removal From Water, Pushpita Kumkum, Sandeep Kumar

Civil & Environmental Engineering Faculty Publications

Heavy metal contamination in drinking water is a growing concern due to its severe health effects on humans. Among the many metals, lead (Pb), which is a toxic and harmful element, has the most widespread global distribution. Pb pollution is a major problem of water pollution in developing countries and nations. The most common sources of lead in drinking water are lead pipes, faucets, and plumbing fixtures. Adsorption is the most efficient method for metal removal, and activated carbon has been used widely in many applications as an effective adsorbent, but its high production costs have created the necessity for …

Electrospun Pt-Tio₂ Nanofibers Doped With Hpa For Catalytic Hydrodeoxygenation, Amos Taiswa, Randy L. Maglinao, Jessica M. Andriolo, Sandeep Kumar, Jack L. Skinner

Civil & Environmental Engineering Faculty Publications

Electrospinning is utilized to fabricate catalytic nanofiber scaffold for biocrude upgrading in hydrodeoxygenation (HDO) following computational studies suggesting the need for nano-catalysts for efficient HDO conversion and selectivity. Here, Pt-TiO₂ nanofibers are fabricated through electrospinning, followed by wet impregnation with a heteropoly acid (HPA), tungstosilicic acid. Intensive heat treatments were incorporated during and after processes to obtain a HPA doped Pt-TiO₂ nano-catalyst. Catalytic HDO was performed in a batch reactor with phenol as the raw biocrude dissolved in hexadecane. The HPA doped Pt-TiO₂ catalyst demonstrated promising HDO performance of 37.2% conversion and a 78.9% selectivity to oxygen …