High Temperature Reactors (HTRs), particularly the very high temperature reactor (VHTR), represents a significant advancement in nuclear reactor technology. Reactors operate at temperatures exceeding 1000 °C, which enhance the thermal efficiency and allow the potential for hydrogen production through thermochemical processes. In a VHTR, the generated impurities in the helium coolant can lead...
Rare-earth (RE) ions enhance the stability of permanent magnets against demagnetization, making them vital in wind turbines, electric vehicle engines, magnetic resonance imaging machines, and cell phone devices. However, the rising costs and dwindling reserves of RE materials necessitate the development of RE-free permanent magnets for a sustainable economy. This study uses first-principles...
Equilibrium and elastic properties of hexagonal molybdenum disulphide (MoS2) are investigated using the full-potential all electrons linearised augmented plane wave method. Generalized gradient approximation of Perdew-Burke-Ernzerhof for solids (GGA_PBE_Sol) was chosen to calculate equilibrium electronic structure and elastic properties. Electronic band structure and density of states results...
Titanium Nickel (TiNi) alloys are widely used in biomedical and aerospace applications due to their unique shape memory effect and superelastic properties. However, their susceptibility to corrosion in aggressive environments limits their long-term performance and reliability. Understanding the surface stability of TiNi is crucial for developing strategies to enhance corrosion resistance and...
We are inspired to study the K2SbAu ternary compound using first-principles methods based on density functional theory (DFT) to advance the optoelectronic technology. This comprehensive study predicts structural, electronic, elastic, mechanical, and optical properties. The lattice parameters of the K2SbAu ternary compound were in agreement with the experimentally observed...
Tungsten (w) is considered as the potential plasma facing material for fusion reactor application due to its exceptional mechanical and thermal properties. The notable properties of tungsten are its high melting point, high thermal conductivity, hardness, and low sputtering yield. However, tungsten also presents a very low fracture toughness limiting its application as plasma coating material....
The development of sodium-ion battery (SIB) technology relies on the development of high-performance cathode materials. Ithis study investigates the structural, electrical, and electrochemical properties of Ni-doped NaMnPO3F cathodes (NaMn1-xNixPO3F, 0 < x < 0.5) through the first-principles calculations based on density functional theory (DFT). The simulations conductedin this study show a...
We performed water adsorptions on the PtSb2 (100) surface, where H2O was adsorbed through oxygen on top of the surface Pt and Sb atoms. The (100) surface was explored by increasing the number of H2O on the surface. The (100) surface was explored by increasing the number of H2O on the surface. Lastly, the full-surface coverage (16/16 H2O/Sb, Pt) was investigated where all Pt and Sb were...
South Africa, with abundant renewable energy resources, is undergoing a significant transition as it strives to integrate renewable energy into its energy mix to meet the country’s growing demands sustainably. However, the efficient utilization and integration of renewable energy sources into the grid poses several technical, economic, and regulatory challenges. This research proposes a...
We investigated the dependence of particle ratios on collision energy in Pb+Pb high-energy heavy-ion collisions using the Ultra-relativistic Quantum Molecular Dynamics model (UrQMD-3.4). This latest model version incorporates charmed particles (e.g., D, $J/\psi$, $X_{c}$), crucial in understanding particle production mechanisms and the chemical freeze-out of hadronic matter. Our simulations...
Abstract
The stimulated luminescence features of aluminum oxide (Al2O3) regulated by defects and impurities within the structure are well-known. Examples of resultant applied materials include Al2O3:C and Al2O3:C,Mg. This study examines the basis for the experimental observation that doping Al2O3 with Mg and C improves its thermoluminescence (TL) sensitivity. In order to study the...
Graphdiyne, a carbon allotrope characterized by its unique two-dimensional structure, semiconducting behavior, and rich sp-hybridized carbon content, shows great promise for practical applications in fields such as energy storage, catalysis, and gas separation. Understanding the electronic properties of graphdiyne under tensile and compressive deformation is essential for its integration into...
