Ceramic Materials Commons^™

A Software Package For Generating Robust And Accurate Potentials Using The Moment Tensor Potential Framework, Josiah Roberts, Biswas Rijal, Simon Divilov, Jon Paul Maria, William G. Fahrenholtz, Douglas E. Wolfe, Donald W. Brenner, Stefano Curtarolo, Eva Zurek

Materials Science and Engineering Faculty Research & Creative Works

We present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Interatomic Potentials (MLIP) software package. PRAPs provides an automated workflow to train MTPs using active learning procedures, and a variety of utilities to ease and improve workflows when utilizing the MLIP software. PRAPs was originally developed in the context of crystal structure prediction, in which one calculates convex hulls and predicts low energy metastable and thermodynamically stable structures, but the potentials PRAPs develops are not limited to such applications. PRAPs produces two potentials, …

A Borophosphate Glass Doped With Cobalt Oxide Improves Skeletal Muscle Structure And Function In Myopathic Mice, Jacob A. Kendra, Alexandra G. Naman, Rebekah L. Blatt, Carla D. Zingariello, Richard K. Brow, Steven S. Segal, Aaron B. Morton

Materials Science and Engineering Faculty Research & Creative Works

Skeletal muscle myopathy remains a significant cause of disability with limited treatment strategies. Advancements in tissue engineering have led to the development of borophosphate bioactive glasses (BPBGs) capable of enhancing skeletal muscle structure and function. Using a mouse model of severe myopathy (D2.mdx), we investigated muscle force, regeneration, angiogenesis and inflammation at 14, 70 and 140 days post-treatment (dpt). Tibialis anterior (TA) muscles of D2.mdx mice that received a single injection of cobalt oxide-doped BPBG (CoO-TRIM) particles exhibit greater active force, myofiber size, and regeneration through 70 dpt compared to control D2.mdx mice injected with Saline. Vascular endothelial growth factor …

Microstructural Evolution Of Zirconium Diboride Irradiated With 5–10 Mev Au Ions At Room Temperature And 570 °C, Narrie Loftus, José Olivares, Miguel Crespillo, Esther Enríquez Pérez, Jeremy Watts, Eric W. Bohannan, Gregory Hilmas, William Fahrenholtz, Joseph Graham

Materials Science and Engineering Faculty Research & Creative Works

Zirconium diboride was irradiated with 5 MeV Au^2 + , 7 MeV Au⁴⁺ and 10 MeV Au³⁺ ions at room temperature and 570 °C to doses from 1 to 8 displacements per atom (dpa). Grazing incidence X-ray diffraction (GIXRD) analysis revealed no secondary phase formation. Rietveld analysis of the GIXRD data indicated an accumulation of microstrain at low dpa and room temperature. Dislocations observed in transmission electron microscopy (TEM) cross-sections are likely the main contributor to the microstrain. High dpa and high-temperature samples exhibit lower lattice distortion than lower dpa samples, suggesting the presence of enhanced defect …

Superhard Refractory High-Entropy Diborides, M. D. Hossain, N. S. Mcilwaine, N. O. Marquez-Rios, A. C. Feltrin, V. Chawla, R. A. Mayanovic, W. G. Fahrenholtz, D. Penumadu, E. Zurek, D. W. Brenner, D. E. Wolfe, S. Divilov, H. Eckert, S. Curtarolo

Materials Science and Engineering Faculty Research & Creative Works

Using first-principles calculations and companion experimental validations, we demonstrate that the valence electron concentration (VEC) can be used to self-consistently parameterize the bonding characteristics of high-entropy diborides (HEBs) and in turn predict their mechanical properties. When VEC is 10.0 per formula unit (f.u.), HEBs enter the superhard category where Hv>40GPa because bonding states are optimally filled to resist shear deformation. Conversely, above or below a VEC of 10.0, the hardness decreases due to the filling of antibonding or the emptying of bonding states of the HEBs, respectively. This result is supported by analyses of the electronic structure, bonding, antibonding, …

Hardness Of (Hf,Ti,W,Zr)B2/(Hf,Ti,W,Zr)C-Based Ceramics With Varying Wb Content, Suzana Filipović, William G. Fahrenholtz, Gregory E. Hilmas, Nina Obradović, Stefano Curtarolo

Materials Science and Engineering Faculty Research & Creative Works

Compositionally complex (Hf,Ti,Zr,W)B₂/(Hf,Ti,Zr,W)C-based ceramics were produced with different boride and carbide phase contents by varying the C/B₄C molar ratio used in boro/carbothermal reduction. A monoboride phase based on WB was detected in all compositions. As the C/B₄C ratio was varied, the WB content decreased from 23.7 vol% for a C/B₄C ratio of 6.0–15.3 vol% for a C/B₄C ratio of 10.3. Further increases in the C/B₄C ratio increased the WB content. The monoboride phase contained mainly W and Ti in a solid solution with the nominal composition of (W …

Zirconium And Hafnium Interdiffusion Study In Zrb2–Hfb2 System, Yue Zhou, Ana C. Feltrin, William G. Fahrenholtz, Gregory E. Hilmas

Materials Science and Engineering Faculty Research & Creative Works

Interdiffusion of Zr and Hf in the diboride system was investigated. High-purity zirconium diboride (ZrB₂) and hafnium diboride (HfB₂) were prepared by a combination of boro-/carbothermal reduction synthesis and densification by spark plasma sintering. The bulk ceramics had relative densities of 99.3% for ZrB₂ and 99.7% for HfB₂, and both ceramics were phase-pure by x-ray diffraction analysis. Diffusion couples of ZrB₂ and HfB₂ were annealed at temperatures ranging from 2000°C to 2200°C for times from 4 to 12 h. Zr and Hf elemental concentration profiles were measured using energy dispersive spectroscopy …

Integrated Computational And Experimental Investigation Of Groups V And Vi Metals In (M,Hf,Ti,Zr)B2-(M,Hf,Ti,Zr)C Ceramics, Ana C. Feltrin, Simon Divilov, Gregory E. Hilmas, Stefano Curtarolo, William G. Fahrenholtz

Materials Science and Engineering Faculty Research & Creative Works

Dual-phase compositionally complex ultra-high temperature ceramics were formulated by incorporating different Groups V and VI metals such as V, Nb, Ta, Cr, Mo, or W into a base composition containing the Group IV elements, Hf, Ti, and Zr. Metal distribution was predicted using first-principles-based thermodynamics simulations and compared with experimental results. Moreover, phase stability, microstructure, and mechanical properties were evaluated for all of the ceramics. Compositions containing Cr, V, Nb, or Ta formed dual-phase ceramics containing only one boride and one carbide phase, while compositions containing Mo or W developed an additional third phase. The experimental metal distribution trends generally …

Co-Calcination Of Limestone And Clay Enhances The Performance Of Limestone Calcined Clay Cement (Lc3), Oluwadamilare Charles Adesina, Sahil Surehali, Avinaya Tripathi, Kayla Lauren Lee, Bryan K. Aylas-Paredes, Aditya Kumar, Narayanan Neithalath

Materials Science and Engineering Faculty Research & Creative Works

Limestone-calcined clay cements (LC³) reduce the environmental impact of cement production and accelerate the industry transition toward carbon neutrality. While conventional LC³ with 50% clinker replacement (LC³-50) demonstrate long-term performance comparable to ordinary Portland cement (OPC) in concrete, early-age performance is generally compromised. This study explores for the first time, joint thermal treatment—that is, co-calcination—of limestone (LS) and bulk kaolinitic clay in mass ratios of 1:1 to 1:4 under a calcination regime specifically designed to ensure activation of the clay mineral. The co-calcination converts a small fraction of LS to metastable CaO, thus providing an …

Post-Calcium Treatment Evolution Of Alumina (Al2o3) Inclusions Morphology, Naziru I. Fuseini, Ronald J. O'Malley, Todd P. Sander, Jeffrey D. Smith, Haiming Wen, Laura N. Bartlett

Materials Science and Engineering Faculty Research & Creative Works

The post-calcium morphological evolution of Al₂O₃ inclusions formed under high-oxygen supersaturation (~1000 ppm) was investigated through time-resolved sampling and quenching of aluminum-killed, calcium-treated steel. SEM-EDS analysis revealed the formation of angular two-phase CaO·Al₂O₃–CaS inclusions within 1 minute, gradually transforming into spherical liquid 12CaO·7Al₂O₃ and CaO·Al₂O₃ with a thin CaS layer around it. The 3D morphology of the CaS phase of the complex CaO·Al₂O₃–CaS inclusions observed at 1 minute appeared as a cone-cap attached to the partially modified CaO·Al₂O₃. This …

Thermodynamic Analysis Of Metal Segregation In Two Metal Boride-Carbide Ceramics Containing V With Cr, Hf, Ti, Or Zr, Ana C. Feltrin, Simon Divilov, Gregory E. Hilmas, Stefano Curtarolo, William G. Fahrenholtz

Materials Science and Engineering Faculty Research & Creative Works

Dual-phase carbide-boride ceramics in different vanadium-Me (Me = Cr, Hf, Ti, and Zr) binary systems were synthesized by boro/carbothermal reduction under stoichiometric and carbon-deficient conditions and densified by spark plasma sintering. Thermodynamic analysis was used to evaluate the influence of composition on the phase stability and metal segregation between phases, along with the resulting effects on microstructure and hardness. Pairing vanadium with Group IV elements (Hf, Ti, and Zr) consistently formed one boride and one carbide phase, while the Cr-V system formed a monoboride phase and a carbon-deficient carbide. Metal segregation trends depended on composition. Vanadium preferentially segregated to the …

Fly Ash Proppant Developed For Hydraulic Fracturing, Raz Rzgar Haydar

Theses and Dissertations

Proppants are critical components in hydraulic fracturing, used to maintain fracture conductivity and enhance reservoir stimulation. In high-pressure and harsh reservoir environments, the use of high-strength proppants is essential to ensure well performance. Conventional proppants, being sand, ceramic, and sintered bauxite can be expensive, and their use often requires costly fracture fluids. This study investigates the possibility of utalizing fly ash geopolymers as a sustainable alternative that is also cost-effective for proppants manufacturing. Fly ash, a by-product from the combustion of coal and other materials, was explored as a base material for proppants, utilizing an alkaline solution as an activator …

Raw Data For The Manuscript "Silicon-Stabilized Three-Dimensional Covalent Networks In High Entropy Diborides", Michael Yeung, Reza Mohammadi

Chemistry Department Faculty Scholarship

Abstract for data:

Raw data for the journal publication, Silicon-stabilized three-dimensional covalent networks in high entropy diborides. ReadMe file provided.

Abstract for Journal publication: 

High entropy ceramics offer a pathway to stabilize unconventional chemistries beyond traditional alloying rules. We report the incorporation of silicon into an AlB₂-type high entropy diboride, Cr_0.2Nb_0.2Si_0.2Ta_0.2Ti_0.2B₂, despite silicon violating classical Hume-Rothery rules for alloying. Arc melting produced a phase-pure, chemically homogeneous structure, as confirmed by powder X-ray diffraction (pXRD) and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM–EDS). Silicon occupies …

Multiphysics Simulation And Experimental Validation Of Phase Transformation And Hardness In Jominy End-Quenched Low-Alloy Steels, J. S. Alabi, E. Heidari, M. F. Buchely, K. Chandrashekhara, S. N. Lekakh, R. J. O'Malley, V. A. Athavale, A. Kumar

Materials Science and Engineering Faculty Research & Creative Works

High-volume industrial continuous hot-rolled steel heat treatment processes involve sophisticated multi-phase modeling. The performance of a given process can be optimized by coupling phase transformation kinetics with the cooling conditions of the process. This study develops a multiphysics model to simulate an intensive quenching process for steel, which is inherently transient and highly dependent on numerous parameters. The simulated object was a Jominy end-quenched specimen geometry using two commercial steels, AISI 4130 and AISI 4140, with the goal of transferring a verified methodology to the heat treatment process for industrial heavy-section products (bars, slabs). The simulation employs thermal, mechanical, and …

Mitigating Hysteresis In Metal-Coated Fibers Via Optimized Thermal Treatment For Advanced Distributed High-Temperature Sensing Applications, Koustav Dey, Rony Kumer Saha, Bohong Zhang, S. Narasimman, Farhan Mumtaz, Jeffrey D. Smith, Rex E. Gerald, Ronald J. O'Malley, Jie Huang

Electrical and Computer Engineering Faculty Research & Creative Works

Metal-coated optical fibers are widely employed in sensing applications owing to their superior mechanical strength and corrosion resistance. However, their calibration at elevated temperatures is hindered by hysteresis, manifested as discrepancies between heating and cooling cycles, primarily caused by residual strain from mismatched thermal expansion coefficients (TECs) between the metal coating and silica cladding. This research introduces an optimal heat treatment procedure aimed at minimizing the impact of the mismatch in TECs between the cladding and the coating materials that causes the residual strain in gold (Au) and copper (Cu) coated fibers for achieving reliable distributed high temperature sensing up …

Waveguide-Assisted Single-Mode Fiber Bragg Gratings In A Highly Multimode Coreless Fiber Via Femtosecond Laser Inscription For Extreme Temperature Quasi-Distributed Thermal Sensing, Farhan Mumtaz, Koustav Dey, Bohong Zhang, Jeffrey D. Smith, Ronald J. O'Malley, Jie Huang

Electrical and Computer Engineering Faculty Research & Creative Works

This research reports a potential quasi-distributed thermal mapping optical sensing system for extreme temperatures, leveraging femtosecond (fs) laser inscribed single-mode fiber Bragg gratings (FBGs) and a waveguide within coreless, highly multimode optical fiber, resulting in a single-mode structure. Unlike doped single-mode fibers, coreless fibers composed of silica rods prevent issues associated with dopant migration and ensure data accuracy. The strategic placement of point-by-point FBGs in a cascaded formation on the fs-laser inscribed waveguide facilitates localized multipoint sensing. The long-term stability of the proposed waveguide-assisted FBG system was assessed over 24 hours at elevated temperatures (1000°C), showing no hysteresis during heating …

Distributed Temperature Sensing In The Spray-Cooled Shell Of A 150-Ton Dc Electric Arc Furnace Using Brillouin Optical Fiber Technology, Farhan Mumtaz, Yeshwanth Reddy Mekala, Koustav Dey, Rony Kumer Saha, Ogbole Collins Inalegwu, Manoj Kumar Pullagura, Bohong Zhang, Muhammad Roman, Nicholas Dionise, Zane Voss, Jeffrey D. Smith, Ronald J. O'Malley, Rex E. Gerald, Jie Huang

Electrical and Computer Engineering Faculty Research & Creative Works

This paper presents the deployment and validation of a Brillouin - distributed temperature sensing (DTS) system for real-time thermal monitoring of the spray-cooled upper shell of a 150-ton direct current Electric Arc Furnace (DC EAF) at Big River Steel Plant, Osceola, AR, USA. A four-channel Brillouin DTS system from OZ Optics was employed, with one active channel instrumented using an in-house-fabricated Brillouin scattering-depressed single-mode optical fiber (SMF28e+). The 60 m optical fiber sensor was fabricated, with 20 m allocated for thermal measurement and 40 m used as lead-in fiber to isolate the interrogator from the furnace environment. The fiber was …

Zirconium Carbide Based Materials For Extreme Aerospace Environments, Nathaniel Hyman Blatt

Doctoral Dissertations

This research focuses on the processing and properties of zirconium carbide-based materials to promote their use in extreme environment aerospace applications, including nuclear thermal propulsion and hyper sonics. Several carbide systems including ZrC, ZrC-Mo cermets, (Zr, Nb)C, and a high entropy carbide were developed. The ZrC-Mo cermet was studied extensively to understand the effect of starting carbide grain size on the final microstructure, composition, elastic moduli, hardness, fracture toughness, room and elevated temperature flexural strength, thermal diffusivity, electrical resistivity, thermal expansion coefficient, and thermal conductivity. It was shown that heat transport in the cermets was dominated by the ZrC phase …

Strontium Titanate For Capacitor And Energy Storage Applications At Cryogenic Temperatures, Hung Trinh

Doctoral Dissertations

This study investigates the dielectric properties of single crystal and ceramic strontium titanate (SrTiO₃) for cryogenic capacitor applications from room temperature to 4 K. Permittivity (k) and loss tangent are dependent on temperature, frequency, mechanical stress, and applied DC electric field. Accordingly, the dielectric constant and loss tangent were measured at various frequencies and DC bias levels. Loss tangent data are also presented as equivalent series resistance (ESR). For single crystal SrTiO₃, an impurity level of ≈500 ppm barium resulted in an increase of the maximum permittivity to approximately 50,000 at 6 K. This relatively high …

Quantitative Grain Structure And Texture Analysis Of Hot-Pressed Zrb2 Via 3d Ebsd, Randi Swanson, Michael Chapman, Yue Zhou, Ashley Hilmas, Lisa Rueschhoff, Michael Uchic, William Fahrenholtz, Scott J. Mccormack

Materials Science and Engineering Faculty Research & Creative Works

Understanding and controlling the grain structure of ZrB₂ is critical for optimizing its mechanical and thermal performance in high-temperature applications. Fully dense ZrB₂, densified by hot pressing at 2150˚C and 32 MPa, was analyzed in three dimensions using electron backscattered diffraction, electron and optical microscopy, and mechanical polishing serial sectioning. Grain size followed a gamma distribution, with extreme deviations observed only in the largest 0.1% of grains. Large grains exhibited plate-like morphologies, with the shortest-to-longest axis ratio converging to ∼0.4 as grain volume increased. This work revealed a crystallographically controlled growth mechanism orthogonal to [0001] that is …

Simulated Lunar Gravity Testing Of A Magnetic And Electrostatic System For Beneficiating Lunar Regolith, Blake A. Coffman, Gabriel Porter, Lindsay Manteufel, Mitchell Cottrell, Jeffrey D. Smith, David J. Bayless, William Shonberg, Frank D. Han, Fateme Rezaei, Kirby Runyon

Materials Science and Engineering Faculty Research & Creative Works

We present the design and testing of a lunar regolith beneficiation device that utilizes magnetic and electrostatic separation methods to concentrate desired minerals by removing unwanted material, such as the mineral anorthite, from bulk lunar regolith. The beneficiated materials would have value for downstream in-situ resource utilization (ISRU) processes such as metal extraction, oxygen extraction, and metal oxide additive manufacturing processes. The apparatus uses a dual-strength magnet system with N52 and N42 neodymium magnets to separate particles by magnetic susceptibility. The electrostatic separation system, which acts like a sieve, sorts the regolith simulant by particle size using a single-phase 50% …