A5089703228- Nuclear Materials and Properties
- Nuclear reactor physics and engineering
- Radioactive element chemistry and processing
- Rare-earth and actinide compounds
- Nuclear materials and radiation effects
- Thermal properties of materials
- High-pressure geophysics and materials
- Fusion materials and technologies
- Boron and Carbon Nanomaterials Research
- Superconductivity in MgB2 and Alloys
- Thermodynamic and Structural Properties of Metals and Alloys
- Advanced ceramic materials synthesis
- Catalytic Processes in Materials Science
- Molten salt chemistry and electrochemical processes
- Advanced materials and composites
- Advanced Chemical Physics Studies
- Thermal and Kinetic Analysis
- Electronic and Structural Properties of Oxides
- Advancements in Solid Oxide Fuel Cells
- Silicon Carbide Semiconductor Technologies
- High Entropy Alloys Studies
- Thermal Expansion and Ionic Conductivity
- Coal Combustion and Slurry Processing
- Microstructure and mechanical properties
- Ammonia Synthesis and Nitrogen Reduction
Idaho National Laboratory
2021-2025
University of Saskatchewan
2015-2024
Purdue University West Lafayette
2021
Extensive experimental and computational studies have demonstrated outstanding physical chemical properties of the novel materials compositionally complex carbides (CCCs), enabling their promising applications in advanced fission fusion energy systems. This perspective provides a comprehensive overview radiation damage behavior reported literature to understand fundamental mechanisms related impact multi-principal metal components on phase stability, irradiation-induced defect clusters,...
Abstract Cerium dioxide (CeO 2 ) is a surrogate material for traditional nuclear fuels and an essential wide variety of industrial applications both in its bulk nanometer length scale. Despite this fact, the underlying physics thermal conductivity ( k L ), crucial design parameter applications, has not received enough attention. In article, systematic investigation phonon transport properties was performed using ab initio calculations unified with Boltzmann equation. An extensive examination...
Abstract UO2-Molybdenum (Mo) composites are being considered for Accident Tolerant Fuel (ATF) applications in commercial nuclear reactors. In this study, UO2-10 vol% Mo was fabricated using Spark Plasma Sintering (SPS), where the particle size of varied between 30 nm, 60 100 nm and 150 µm, to study its effect on densification composite. A decrease identified cause a shift peaks UO2-Mo towards higher temperature, due particles coating bigger UO2 particles. The situ ram displacement data used...
A recent experimental study on a spent uranium dioxide (UO2) fuel sample from Belgium Reactor 3 identified unique pair structure formed by the noble metal phase (NMP) and fission gas [xenon (Xe)] precipitate. However, fundamental mechanism behind this remains unclear. The present aims to provide an understanding of interaction between five different precipitates [molybdenum (Mo), ruthenium (Ru), palladium (Pd), technetium (Tc), rhodium (Rh)] Xe atoms in UO2, using density functional theory...
Abstract Fluoride-based molten salts are candidate coolants and fuel in certain Generation IV salt reactors (MSRs). Effective monitoring of these is crucial, because composition plays a key role reactor safety efficiency. Optical probes offer potentially powerful method remotely fission corrosion products within salts, providing valuable data for process control. However, performing spectroscopic measurements fluoride-based particularly challenging due to their highly corrosive nature, which...
Fluoride-based molten salts are widely used in industrial applications including aluminum production, thermal energy storage, optical crystal growth and advanced nuclear reactor designs. Despite the wide range of uses, fundamental understanding coordination chemistry methods for probing fluorides scarce, likely due to difficulty fluoride melts with spectroscopic probes. Performing measurements fluoride-based is challenging highly corrosive nature these salts, which can degrade many common...
This work presents the first-principles calculations of lattice thermal conductivity degradation due to point defects in thorium dioxide using an iterative solution Peierls-Boltzmann transport equation. We have used nonperturbative Green's function methodology compute phonon-point defect scattering rates that consider local distortion around defect, including mass difference changes, interatomic force constants, and structural relaxation near defects. The considered this include vacancy...
Defects can significantly degrade the thermal conductivity of ThO2, an advanced nuclear fuel material as well a surrogate for other fluorite-structured materials. We investigate how point defects in ThO2 impact phonon mode-resolved transport. By incorporating modes from lattice dynamics, we decompose trajectory and heat flux to normal mode space extract key properties, including relaxation times their contributions conductivity. implement two methods. The first method is based on Green Kubo...
Abstract Two advanced manufacturing processes, spark plasma sintering (SPS) and selective laser (SLS), have been developed for synthesis of (Zr,Nb,Ta,Ti,W)C compositionally complex carbide (CCC) via reactive a powder mixture constitute monocarbides. X‐ray diffraction analysis confirmed that the single‐phase CCC can be formed by both SPS SLS. While homogenous microstructure with uniform metal element distributions was during SPS, three‐layer microstructures thin TiC‐rich layer two TaC‐rich...
Abstract SiC is an important multifunctional material with application in electronics and as a structural material. Many investigations of have been done using both classical molecular dynamics first principles methods. However, they are limited scope and, particular, properties at finite temperatures not adequately evaluated. The good mechanical, thermal, chemical such high stiffness, hardness, mechanical strength temperature, thermal conductivity, make candidate for various applications...
In this work, we have used Quantum ESPRESSO (QE), an open source first principles code, based on density-functional theory, plane waves, and pseudopotentials, along with quasi-harmonic approximation (QHA) to calculate the thermo-mechanical properties of thorium dioxide (ThO[Formula: see text]. Using Python programming language, our group developed qe-nipy-advanced, interface QE, which can evaluate structural materials. We predicted phonon contribution thermal conductivity ([Formula: text]...
The understanding of the radial distribution temperature in a fuel pellet, under normal operation and accident conditions, is important for safe nuclear reactor. Therefore, this study, we have solved steady-state heat conduction equation, to analyze profiles 12 mm diameter cylindrical dispersed fuels U3O8-Al, U3Si2-Al, UN-Al operating at 597 °C. Moreover, also derived thermal conductivity correlations as function U3Si2, uranium mononitride (UN), Al. To evaluate UN, Al, used density...
The interfacial interaction of U3Si2 with water leads to corrosion nuclear fuels, which affects various processes in the fuel cycle. However, mechanism and molecular-level insights into early oxidation process surfaces presence oxygen are not fully understood. In this work, we present Hubbard-corrected density functional theory (DFT + U) calculations adsorption behavior on low Miller indices pristine defective as well dissociation accompanied H2 formation mechanisms. strength decreases order...