Dependence Of Properties Research Articles

Strain Dependent Electronic Properties of Hexagonal Monolayer Boron Phosphide with GPAW using GLLB-SC and PBE

The electronic properties of the hexagonal Boron Phosphide (h-BP) monolayer have been investigated by first-principles calculations. The electronic band structure of the h-BP monolayer has been calculated using GPAW with PBE and GLLB-SC exchange correlations (XCs). The energy band gaps of the h-BP monolayer are found to be 0.89 eV and 1.05 eV for PBE and GLLB-SC, respectively. It is shown that GLLB-SC in calculations as XC ensures a more accurate energy band gap than the PBE. As well as the electronic calculations of the unstrained h-BP monolayer, the strain calculations are performed between +5 and -5 %. The strain in the h-BP monolayer changed the energy band gap between 0.78 eV and 1.24 eV for GLLB-SC and between 0.66 eV and 1 eV for PBE. In this applied strain range the studied structure shows the direct band gap semiconductor behavior.

Temperature dependent tensile fracture strength model of rubber materials based on Mooney-Rivlin model

With the increasingly widespread application of rubber in many fields, the demand for quantitative characterization of temperature dependent mechanical properties in service environments over a wide temperature range is increasing. Tensile fracture strength is one of the most important mechanical properties of rubber materials, but its temperature dependent model without fitting parameters is still rarely reported. In this work, based on Mooney-Rivlin hyperelastic constitutive model, a strain energy expression that explicitly includes tensile fracture strength is derived, and a temperature dependent tensile fracture strength model for rubber materials without fitting parameters is further developed in combination with the Force-Heat Equivalence Energy Density Principle. The prediction results of the model in a wide temperature range are in good agreement with the experimental results. Furthermore, a quantitative analysis of the effect of elastic modulus on tensile fracture strength at different temperatures is conducted. Finally, based on the above conclusions, some useful suggestions on the selection of rubber materials for service in a wide temperature range are proposed.

Mechanical damage in porcine dermis: Micro-mechanical model and experimental characterization

Skin is subjected to extreme mechanical loading during needle insertion and drug delivery to the subcutaneous space. There is a rich literature on the characterization of porcine skin biomechanics as the preeminent animal model for human skin, but the emphasis has been on the elastic response and specific anatomical locations such as the dorsal and the ventral regions. During drug delivery, however, energy dissipation in the form of damage, softening, and fracture, is expected. Similarly, reports on experimental characterization are complemented by modeling efforts, but with similar gaps in microstructure-driven modeling of dissipative mechanisms. Here we contribute to the bridging of these gaps by testing porcine skin from belly and breast regions, in two different orientation with respect to anatomical axes, and to progressively higher stretches in order to show damage accumulation and stiffness degradation. We complement the mechanical test with imaging of the collagen structure and a micro-mechanics modeling framework. We found that skin from the belly is stiffer with respect to the breast region when comparing the calf stiffness of the J-shaped stress–stretch response observed in most collagenous tissues. No significant direction dependent properties were found in either anatomical location. Both locations showed energy dissipation due to damage, evident though a softening of the stress–stretch response. The microstructure model was able to capture the elastic and damage progression with a small set of parameters, some of which were determined directly from imaging. We anticipate that data and model fits can help in predictive simulations for device design in situations where skin is subject to supra-physiological deformation such as in subcutaneous drug delivery.

Residual Stress Measurements on Rectangular Specimen SS316L using Numerical Computation Software and Selective Laser Melting

This research aimed to predict the residual stress of additively manufactured rectangular specimen using Selective Laser Melting (SLM) by means of non-linear numerical computation based on Thermo-mechanical method (TMM). The procedure starts with the geometrical and material modelling of rectangular specimen with regards to Austenitic Stainless Steel 316L (SS316L) in which the temperature dependent material data properties such as Young’s Modulus, Thermal Expansion Coefficient, Specific Heat Capacity and Thermal Conductivity are taken into account. The next phase consists of numerical computation procedure which is where the specimen is position 60° of inclination angle from the substrate plate. The support structure is to be generated within the lower surface of the specimen in order to avoid material to collapse during printing process. Laser heat source is to be modelled based on the laser beam width, power, efficiency and scanning speed in order for the numerical computation to accurately predict the thermal problem in SLM process. Furthermore, layer parameters used to fabricate the specimen such as hatch distance, hatch scan width and layer thickness are taken into TMM consideration. Similar set-up from numerical computation by means of laser and layer parameters to fabricate SS316L rectangular specimen is utilized in real fabrication process using SLM machine, Renishaw RenAM 500E. After fabrication of the specimen, electropolishing as for the sample preparation for X-Ray Diffraction (XRD) measurement are to be conducted by means of various depth on both sides of the specimen. For the validation procedure, residual stress on every depth is to be analysed and compared with the result from numerical computation. In conclusion, TMM simulation forecasting an acceptable residual stress on SLM product with relative error up to 14% and the computational time taken to predict the residual stress is only 56 minutes. This exploratory research using TMM simulation to predict residual stress on SLM product could benefit metal additive manufacturing (MAM) production as a whole by neglecting expensive trial and error approach.

Accelerated hydrogen production on atomically thin silicon nanosheets photocatalyst with unique surface adsorption chemistry

Compared with widely explored layered materials, the atomically thin layer based on nonlayered materials and their thickness dependent properties are less reported. Recently, silicon nanosheet as a novel non-layered 2D material is getting burgeoning attentions. Herein, based on density functional theory calculations, we reveal that freestanding atomically thin silicon nanosheets display favorable hydrogen evolution kinetics including small hydrogen adsorption energy and low hydrogen evolution barrier, which is distinct from multilayer silicon nanosheets and bulk silicon surface. This unique surface adsorption chemistry greatly contributes to the photocatalytic hydrogen production process. Atomically thin silicon nanosheets were further prepared by a liquid phase exfoliation approach and its cocatalyst-free photocatalytic hydrogen production performance is evaluated. The results confirmed that the photocatalytic activity of atomically thin silicon nanosheets vigorously outperforms that of bulk silicon and multilayer silicon flakes. The average hydrogen production rates of A-SiNS can reach158.8 μmol h−1 g−1, which is about 3.2 times higher than that of M-SiNS (49.5 μmol h−1 g−1). This work not only supports atomically thin silicon nanosheets as a potential candidate for photocatalytic reactions but also brings new insights into its unique physiochemical properties and applications.

Systematic first-principles investigation of electronic, optical and thermoelectric properties of all-inorganic layered ruddlesden-popper mixed halide perovskite Cs2SnI2Br2

Report on systematic study of the impact of layer dependent structural properties, electronic structures and optical characteristics on the two-dimensional (2D) Ruddlesden–Popper (RP) perovskite Cs2SnI2Br2 using first principles computation within the density functional theory method including a spin orbit coupling contribution. Our results reveal that the predicted 2D-layered RP perovskite Cs2SnI2Br2 are structurally and energetically stable which can be realized in experiments. It is also shown that the band gap and optical absorption characteristics of the 2D-layered RP perovskite Cs2SnI2Br2 are dependent on thickness variation. Interestingly, Cs2SnI2Br2 exhibited an interesting absorption coefficient in the visible region. The transport equations were solved in order to evaluate the effect of the Sn based 2D-layered RP perovskite on thermoelectric performance. It is found that Cs2SnI2Br2 has lower thermal conductivity and higher electrical conductivity for T = 300 K. In addition, Cs2SnI2Br2 is expected to get the highest figure of merit. This result provides an outstanding opportunity for this 2D RP perovskite with potential applications in solar cells and thermoelectric applications.

Effect of particle size on electrical impedance, ac conductivity and dielectric properties of ZnSnO3 nanomaterial

In this work, we have reported the electrical impedance, frequency dependent ac conductivity and dielectric properties of zinc stannate (ZnSnO3) nanoparticles synthesized by facile co-precipitation method followed by ball milling for different time span to control particle size. Particle size shows decreasing nature upto a certain span of milling time (2 h) followed by an increase and opposite trend is reflected in band gap. Complex impedance analysis depicts presence of non-Debye type or multiple relaxations and depressed semicircles due to grain and grain boundary. Frequency dependent electrical conductivity analysis shows highest conductivity for two hour milled sample followed by a decrease beyond this. Both real and imaginary component of dielectric constant is also maximum for two hour milled sample.

Improving dispersibility of lanthanide-doped upconversion nanoparticles for luminescence applications in medium polarity solvents

The dispersibility of lanthanide-doped upconversion nanoparticles (UCNPs) is related to the polarity of solvents. Typically, the as-synthesized UCNPs are poorly dispersed in medium and high polarity solvents. Here, we investigated the dispersibility of oleate-capped UCNPs in different solvents and improved the dispersibility of the nanoparticles in medium polarity solvents by a ligand exchange process. 2-naphthoxyacetic acid and α-hydroxyhippuric acid were selected as ligands to improve the dispersion of UCNPs in long-chain alcohol and ester solvents, respectively. The improvement of dispersibility was confirmed by dynamic light scattering measurements and transmission electron microscope images. In parallel, the luminescence features of the UCNPs dispersed in different solvents were measured to understand the influence of solvents on the luminescence lifetime, red-green emission ratio and power dependent properties of UCNPs. Additionally, the ligand exchange rendered an improved dispersibility of UCNPs in medium polarity media, which prevented aggregation of UCNPs in polydimethylsiloxane (PDMS) matrix improving transmittance of UCNPs-polydimethylsiloxane (PDMS). This study provides an effective method to improve the dispersion of UCNPs in organic polymer media expanding the applicability of nanoparticles in displays and anticounterfeiting.

Computational modeling of microwave ablation with thermal accelerants

Purpose To develop a computational model of microwave ablation (MWA) with a thermal accelerant gel and apply the model toward interpreting experimental observations in ex vivo bovine and in vivo porcine liver. Methods A 3D coupled electromagnetic-heat transfer model was implemented to characterize thermal profiles within ex vivo bovine and in vivo porcine liver tissue during MWA with the HeatSYNC thermal accelerant. Measured temperature dependent dielectric and thermal properties of the HeatSYNC gel were applied within the model. Simulated extents of MWA zones and transient temperature profiles were compared against experimental measurements in ex vivo bovine liver. Model predictions of thermal profiles under in vivo conditions in porcine liver were used to analyze thermal ablations observed in prior experiments in porcine liver in vivo. Results Measured electrical conductivity of the HeatSYNC gel was ∼83% higher compared to liver at room temperature, with positive linear temperature dependency, indicating increased microwave absorption within HeatSYNC gel compared to tissue. In ex vivo bovine liver, model predicted ablation zone extents of (31.5 × 36) mm with the HeatSYNC, compared to (32.9 ± 2.6 × 40.2 ± 2.3) mm in experiments (volume differences 4 ± 4.1 cm3). Computational models under in vivo conditions in porcine liver suggest approximating the HeatSYNC gel spreading within liver tissue during ablations as a plausible explanation for larger ablation zones observed in prior in vivo studies. Conclusion Computational models of MWA with thermal accelerants provide insight into the impact of accelerant on MWA, and with further development, could predict ablations with a variety of gel injection sites.

Gypsum plastering mortars with Acacia dealbata biowaste additions: Effect of different fractions and contents on the relative humidity dependent properties

Hemihydrate gypsum is a very eco-efficient binder. Gypsum plasters were commonly used in the past and should be still chosen nowadays for being an eco-efficient choice. However, their hygroscopicity and contribution to act as moisture buffer are not very high. The present study analyses the hygrothermal behaviour of mortars based on gypsum and modified with the addition of residual biomass of A. dealbata, an invasive species in Portugal. Five different fractions of the plant were tested as additions for mortars, at incorporation levels of 5% and 10% by volume, with the purpose of enhancing the moisture buffering of the plasters without jeopardizing other properties. The study found that the addition of A. dealbata increases their hygroscopic behaviour. In some cases (bark fraction) the Moisture Buffering Value of the reference mortar is triplicated, and the behaviour is comparable with high hygroscopic plasters as clay-based ones. However, biological colonization must be controlled.

Variable fluid properties and concentration species analysis of a chemically reactive flow of micropolar fluid between two plates in a rotating frame with cross diffusion theory

The importance of this study is that the physical properties no longer to be consider as a constant, therefore dynamics of the mechanism of temperature dependent fluid properties and species concentration variation on the magnetized flow of a micropolar fluid in a rotating frame is studied in this article. The flow is considered between two porous plates with slip boundary conditions on the lower plate. The cross-diffusion theory on the thermal and solutal transportation investigation is presented by the help of non-uniflorm source / sink and nonlinear chemical reaction. The equations of motion and energy are reduced into the set of couple nonlinear ordinary differential equations by the usage of appropriative transformation. These couple nonlinear equations are tackled numerically with the utilization of BVP4C function on MATLAB. The graphical and numerical outcomes are obtained with physical discussion for various parameter. The study concludes that as the material parameter approaches to zero, the flow of micropolar fluids approaches to the Newtonian fluids. It is worth mentioning that the variable viscosity reduces the fluid velocity near the lower plate due to domination of viscous forces, while fluid temperature shows rising trend by the improvement of variable thermal conductivity because of the more heat production. Further, it is noticed that the Soret and Dufour impacts precludes the solutal deposition and coolant the bounding at surface, as a result fluid temperature and concentration enhances.

An insight into the transition metal dependent structural, optical, and electrical properties of dysprosium doped lithium zinc borate glasses

A glass series of Dy3+ ions doped zinc vanadium lithium borate with chemical composition xV2O5·(10-x)ZnO·30Li2O·60B2O3 (x = 0, 1, 5, 7, 9, 10) with 1.0 mol% of Dy2O3 has been synthesized by melt quench method. Efforts have been made to identify suitable optoelectronic material by studying the structural, electrical, photo-luminescence (PL), and optical characteristics of the dysprosium ions in the presence of VO2+ ions. PL emission spectra have been explored, depicting that when excited at 386 and 424 nm, the glass matrix is suitable for laser action and at 452 nm, it is apt for cool white light applications.

Pore-Scale Investigation of Decomposition-Methods-Dependent Fluid Flow Properties in Hydrate-Bearing Sediments

Summary Depressurization (PD) and thermal stimulation (TS) are the primary methods for producing gas from natural gas hydrate (NGH) sediments. Fluid flow properties of the hydrate sediment, such as permeability, are fundamental parameters for simulating both processes. Most of the existing formulated permeability models are based on the numerical or experimental investigation of hydrate morphology evolution without considering the decomposition methods. In this study, we investigate the hydrate-decomposition-methods (PD and TS processes)-dependent fluid flow properties of hydrate sediments, which is achieved by microcomputed tomography (micro-CT) scanning of hydrate morphology evolution during PD- and TS-induced decomposition, as well as pore-scale modeling of fluid flow in the extracted 3D fluid-rock-hydrate images. We find that the decomposition behavior during TS is much more complicated than that during PD. The retardation zone in the PD sample increases the heterogeneity of the pore structure, while the secondary hydrates generated during TS cause even more heterogeneity in the pore space. The better facilitation of the TS method on hydrate split is favorable for the continuity of the gas phase. The pore-scale fluid flow simulation shows that the modified Kozeny-Carman (K-C) model is the best to describe the evolution of the normalized permeability with hydrate saturation during PD. However, a single model is not sufficient to describe the normalized permeability during TS decomposition due to the stronger heterogeneous porous structure reformed by the local accumulation of secondary hydrates. The two-phase flow capability is best at the initial stage of PD decomposition, while the two-phase flow region becomes wider as TS decomposition progresses. These results provide significant references for the simulation of the natural hydrate extraction process using different decomposition methods.

Te doping effects on the ferromagnetic performance of the MnGe/Si quantum dots grown by ion beam sputtering deposition

Dilute magnetic MnGe quantum dots (QDs) have been a popular research topic due to their great potential application on spintronics and their natural compatibility with today's highly developed silicon-based complementary metal oxide semiconductor (CMOS) technology. However, the relatively low Curie temperature impedes their ability to maintain the ferromagnetic phase and creates difficulty for their practical application in spintronics at room temperature. Here, we report the first preparation of the Te-doped dilute-magnetic Mn0.064Ge0.895Te0.041/Si QDs by using the ion beam composite target sputtering technique. Growth temperature and deposition thickness dependent QDs density and magnetic properties were investigated systematically. The experimental results indicate that the QD density of Mn0.064Ge0.895Te0.041/Si sample increases first and then reduces with the deposited thickness, while the QDs' diameters increase monotonously from 10.18 ± 0.21–33.6 ± 0.34 nm. Curie temperature of 369 K observed in Mn0.064Ge0.895Te0.041 QDs is higher than that of 295 K observed in Mn0.061Ge0.939 counterparts grown at the same conditions. Correspondingly, the saturation and residual magnetization in the former are much higher than in the latter. The ferromagnetic enhancement can be attributed to that the nonpolar Mn0.064Ge0.936 QDs transform into Rashba polar Mn0.064Ge0.895Te0.041 QDs with the doping of Te ions, which obviously promotes the exchange coupling between holes and Mn atoms. Our work provides a practical approach for improving the ferromagnetism and Curie temperature of silicon-based diluted magnetic semiconductor QDs.

Numerical simulations of droplet evaporation and breakup effects on heterogeneous detonations

Evaporation and breakup of droplets are critical phenomena in the liquid-fueled, multiphase detonation process. Understanding the relevant conditions and times for each process is crucial for predicting real world behavior. In this paper, the effects of evaporation and breakup on the multiphase detonation process will be explored through Euler-Lagrange (EL) simulations. Various droplet sizes of n-dodecane (C12H26) are reacted with oxygen (O2) utilizing a single-step global reaction mechanism. Droplet processes are modeled using temperature dependent thermophysical properties through the liquid-gas phase change and into the supercritical regime. Two aerodynamic breakup models are considered (based on theorized hydrodynamic instability mechanisms) from both empirical and theoretical approaches. Detonation wave velocity deficits are observed to be sensitive to breakup and evaporation time. It is shown that droplets redistribute fuel vapor mass over their lifetime, perturbing the equivalence ratio and creating vapor rich regions that cannot fully react. It was shown that as the total evaporation time decreases (shorter breakup time), the detonation structure becomes more like the idealized gaseous detonation case.

The Oxidation States of Iron in Dry and Wet Olivine: A Thermodynamic Model

AbstractThe oxidation state of iron in olivine is an important control on many of its properties but is poorly constrained in mantle conditions. In this work Density Functional Theory is used to build a thermodynamic model of Fe oxidation states and incorporation mechanisms as a function of silica activity (αSiO2), pressure (P), temperature (T), oxygen fugacity (fO2), and the concentrations of Fe, H2O, Ti, and Al. Total Fe3+/∑Fe, Fe oxidation pathways and by‐products of Fe oxidation (such as Mg and Si vacancies) have a complex dependence upon αSiO2, P, T, and fO2, which are difficult to capture using simple Arrhenius relations and experiments over limited ranges. Our model predicts that in the conditions of the upper mantle, depth is the strongest control on Fe3+/∑Fe and that this relationship is strongly nonmonotonic and varies over several orders of magnitude. Fe3+/∑Fe is predicted to always be low reaching a maximum of 0.003 at around 100 km depth under normal mantle conditions though the presence of large amounts of water could increase this value further (0.03 with 500 ppmw water). While the Ferric iron concentration is predicted to be low, the concentration of Mg and Si vacancies—and thus vacancy dependent properties such as diffusion and likely strength—are predicted to be primarily a function of iron oxidation. These properties are predicted to vary by multiple orders of magnitude across the depth range of the upper mantle and thus olivine is predicted to have highly dynamic rather than static properties.

First and second laws analysis of viscoelastic fluid with temperature dependent properties for Couette-Poiseuille flow

The entropy analysis of viscoelastic fluid obeying the simplified Phan-Thien-Tanner (SPTT) model with variable thermophysical properties are obtained for laminar, steady state and fully developed Couette-Poiseuille flow. The homotopy perturbation method (HPM) allows us to solve nonlinear momentum and energy differential equations. The Reynold's model is used to describe the temperature dependency of thermophysical properties. Results indicate that the increase of the group parameter (Br/Ω) and the Brinkman number (Br) which show the power of viscous dissipation effect; increases the entropy generation while increasing fluid elasticity (εDe2) decreases the generated entropy. Increasing the Reynolds variational parameter (α) which control the level of temperature dependence of physical properties attenuate entropy generation when moving plate and applied pressure gradient have the opposite direction and decreases entropy generation when moving plate and applied pressure gradient have the same direction or both plates are at rest. Also, increasing elasticity reduces the difference between variable and constant thermophysical properties cases. These results may give guidelines for cost optimization in industrial processes.

(Invited) Bubble Trouble: Simulation of Molten Oxide Electrolysis in Reduced Gravity

Molten Oxide Electrolysis (MOE) is a leading contender for processing extra-terrestrial minerals because it produces oxygen and liquid metal without the use of consumables. During electrolysis a gravitational field stratifies gas, electrolyte, and metal from each other by density. Processing on the moon, with ~1/6g, or Mars, with ~1/3g, will reduce the buoyancy force slowing bubble velocity and lowering convection intensity. Low thermal conductivity, (~1Wm-1K-1) and high viscosity, (~1Pa⋅s) of molten regolith contribute to thermal and chemical transport being dominated by convection, even as convection velocity decreases. We explore MOE system dynamics in Earth’s (1g), Mars’ (1/3g), and the Moon’s (1/6g) gravity through simulations that include composition and temperature dependent material properties and two phase flow. We implement the level set method to track the interface between the bubble laden flow near the anode and the bubble free flow far from the anode. By grouping bubble dynamics into the material properties of the fluid near the anode we relax the requirements for a fine mesh to track individual bubble-fluid interfaces, and are able to use a mesh that is finer than that required for a bubbly flow mixture model. Thus, all physics can be captured on one mesh. This is particularly relevant because bubble sizes for proposed systems are 1/10 to 1/100 of the system scale. While other simulations have been presented and experiments performed in micro and zero gravity for gas evolving electrolysis systems, none have investigated the downward facing electrode, heat transfer, or species diffusion. The focus of this work is to address this gap in the literature through simulation. Here, multiphysics simulation is supported by inspection of dimensionless groups and observations from other electrolysis systems. This work demonstrates that combining heat and mass transfer with temperature and composition dependent material properties is critical to designing MOE and other electrolysis systems for earth and beyond.

Synthesis, structural, impedance, optical, Mössbauer characterizations and magnetic studies of Pb-containing germanate compounds

The orthorhombic antiferromagnetic germanate minerals Pb2Fe2Ge2O9 and Pb2Mn2Ge2O9 have been prepared via solid state reaction procedure. An extensive study of structural, dielectric, optical and magnetic properties of both the germanates have been investigated by employing different measurements such as X-ray diffraction, FTIR, SEM, impedance, UV–Vis–NIR & Mössbauer spectroscopic and magnetometary. Rietveld refinement of room temperature XRD patterns revealed that both the compounds crystallize in the orthorhombic space group Pbcn. FTIR spectrum exhibits the presence of M−O & Ge–O bonds which confirms strong chemical bonding. Morphological analysis through SEM showed good crystallinity of both the samples. The variation of dielectric constant, loss tangent and impedance with frequency have been studied and it has been established that both the germanates are semiconducting at 300K (RT) which may be attributed to the stacking of ions at grain boundaries. The optical band gaps estimated by UV–Vis–NIR spectroscopic measurements further confirms the semiconducting nature of the prepared germanates. 57Fe Mössbauer spectroscopic measurement on synthesized Pb2Fe2Ge2O9 sample was carried out at RT. The obtained values of IS and QS showed that iron is in Fe3+ high spin state (t2g3eg2,s=5/2) and occupy two different sites, Fe1 and Fe2. The field dependent magnetization measurements show that both the compounds display dominant paramagnetic nature at 300K. The temperature dependent magnetization data reveal very sharp first order type AFM to PM transition at TN ∼50K and TN ∼8K for Pb2Fe2Ge2O9 and Pb2Mn2Ge2O9, respectively, and weak FM nature below Neel temperature. The field dependent properties of both the compounds have been analyzed by drawing the M versus H plots at low and room temperatures. The values of calculated effective magnetic moment 6.07μB and 3.95μB for Fe3+ and Mn3+ ions are in the high spin states (t2g3eg2,s=5/2 and )t2g3eg1,s=2.

A comprehensive DFT study on the physical properties of XCrAl (X= Fe, Co, Ni, Cu) half-Heusler alloys for applications in high-temperature technology

In the present work, structural, electronic, magnetic, elastic, mechanical, thermal and optical properties of XCrAl (X = Fe, Co, Ni, Cu) Half-Heusler (H–H) alloys were explored. First-principles study based on the non-polarized and spin-polarized density functional theory (DFT) were employed to get the geometrically relaxed unit cell structures of H–H alloys of investigation. The larger lattice constant values were found due to the spin polarization and the magnetic moments were calculated from the spin density of states (DOS). The higher values of magnetic moments make XCrAl alloys suitable for magnetic device applications. The computational electronic structure analyses at zero applied pressure confirm the zero energy band gap of XCrAl alloys which displayed metallic nature for all the compounds. From the elastic constants calculations, all the studied alloys were found mechanically and thermally stable. The values of melting temperatures were obtained in the range from 2072 to 1883 K and the calculated Debye temperatures followed the same manner of variation. Among the studied compounds, FeCrAl exhibits highest melting temperature and lattice thermal conductivity with the value of 12.94 Wm−1K−1 at 300 K which is in good agreement with the other reported results. These investigations suggest that, FeCrAl is relatively more suitable in accident-tolerant fuel (ATF) cladding material applications over the common Zr-based cladding rods. The frequency dependent optical properties of the studied H–H alloys were also explored comprehensively and the examinations indicate that, XCrAl (X = Fe, Co, Ni, Cu) alloys can also be the good choice for ultraviolet (UV) based optical device applications as they have high absorption coefficient of >200 × 104 cm−1 and maximum reflectivity of >94% in the UV region.