The maximization of the mixing entropy with the optimal range of enthalpy in high-entropy alloys (HEAs) can promote the formation of a stable single solid-solution phase with the absence of competing ...intermetallic compounds. The resultant effects, such as lattice distortion, can contribute to excellent mechanical properties, which has motivated numerous efforts to develop and design single-phase HEAs. However, challenges still remain, particularly on quantifying the lattice distortion and relating it to materials properties. In this study, we have developed a NbTaTiV refractory HEA with a single body-centered-cubic (BCC) structure using an integrated experimental and theoretical approach. The theoretical efforts include thermodynamic modeling, i.e., CALculation of PHAse Diagram (CALPHAD). The microstructural evolutions have been investigated by systematic heat-treatment processes. The typical dendrite microstructure was observed, which is caused by the elemental segregation during the solidification in the as-cast condition. The structural inhomogeneity and chemical segregation were completely eliminated by the proper homogenization treatment at 1200 °C for 3 days. The homogeneous elemental distribution was quantitatively verified by the Atom Probe Tomography (APT) technique. Importantly, results indicate that this HEA exhibits the high yield strength and ductility at both room and high temperatures (up to 900 °C). Furthermore, the effects of the high mixing entropy on the mechanical properties are discussed and quantified in terms of lattice distortions and interatomic interactions of the NbTaTiV HEA via first-principles calculations. It is found that the local severe lattice distortions are induced, due to the atomic interactions and atomic-size mismatch in the homogenization-treated NbTaTiV refractory HEA.
Display omitted
Advanced electrocatalysts with low platinum content, high activity and durability for the oxygen reduction reaction can benefit the widespread commercial use of fuel cell technology. Here, we report ...a platinum-trimer decorated cobalt-palladium core-shell nanocatalyst with a low platinum loading of only 2.4 wt% for the use in alkaline fuel cell cathodes. This ternary catalyst shows a mass activity that is enhanced by a factor of 30.6 relative to a commercial platinum catalyst, which is attributed to the unique charge localization induced by platinum-trimer decoration. The high stability of the decorated trimers endows the catalyst with an outstanding durability, maintaining decent electrocatalytic activity with no degradation for more than 322,000 potential cycles in alkaline electrolyte. These findings are expected to be useful for surface engineering and design of advanced fuel cell catalysts with atomic-scale platinum decoration.
Diamond is not only the hardest material in nature, but is also an extreme electronic material with an ultrawide bandgap, exceptional carrier mobilities, and thermal conductivity. Straining diamond ...can push such extreme figures of merit for device applications. We microfabricated single-crystalline diamond bridge structures with ~1 micrometer length by ~100 nanometer width and achieved sample-wide uniform elastic strains under uniaxial tensile loading along the 100, 101, and 111 directions at room temperature. We also demonstrated deep elastic straining of diamond microbridge arrays. The ultralarge, highly controllable elastic strains can fundamentally change the bulk band structures of diamond, including a substantial calculated bandgap reduction as much as ~2 electron volts. Our demonstration highlights the immense application potential of deep elastic strain engineering for photonics, electronics, and quantum information technologies.
Interactions between clouds, aerosol, and precipitation are crucial aspects of weather and climate. The simple Koren–Feingold conceptual model is important for providing deeper insight into the ...complex aerosol–cloud–precipitation system. Recently, artificial neural networks (ANNs) and physics-informed neural networks (PINNs) have been used to study multiple dynamic systems. However, the Koren–Feingold model for aerosol–cloud–precipitation interactions has not yet been studied with either ANNs or PINNs. It is challenging for pure data-driven models, such as ANNs, to accurately predict and reconstruct time series in a small data regime. The pure data-driven approach results in the ANN becoming a “black box” that limits physical interpretability. We demonstrate how these challenges can be overcome by combining a simple ANN with physical laws into a PINN model (not purely data-driven, good for the small data regime, and interpretable). This paper is the first to use PINNs to learn about the original and modified Koren–Feingold models in a small data regime, including external forcings such as wildfire-induced aerosols or the diurnal cycle of clouds. By adding external forcing, we investigate the effects of environmental phenomena on the aerosol–cloud–precipitation system. In addition to predicting the system’s future, we also use PINN to reconstruct the system’s past: a nontrivial task because of time delay. So far, most research has focused on using PINNs to predict the future of dynamic systems. We demonstrate the PINN’s ability to reconstruct the past with limited data for a dynamic system with nonlinear delayed differential equations, such as the Koren–Feingold model, which remains underexplored in the literature. The main reason that this is possible is that the model is non-diffusive. We also demonstrate for the first time that PINNs have significant advantages over traditional ANNs in predicting the future and reconstructing the past of the original and modified Koren–Feingold models containing external forcings in the small data regime. We also show that the accuracy of the PINN is not sensitive to the value of the regularization factor (λ), a key parameter for the PINN that controls the weight for the physics loss relative to the data loss, for a broad range (from λ=1×103 to λ=1×105).
Selective serotonin reuptake inhibitors (SSRIs) are widely used antidepressants, but the mechanisms by which they influence behavior are only partially resolved. Adult hippocampal neurogenesis is ...necessary for some of the responses to SSRIs, but it is not known whether mature dentate gyrus granule cells (DG GCs) also contribute. We deleted the serotonin 1A receptor (5HT1AR, a receptor required for the SSRI response) specifically from DG GCs and found that the effects of the SSRI fluoxetine on behavior and the hypothalamic-pituitary-adrenal (HPA) axis were abolished. By contrast, mice lacking 5HT1ARs only in young adult-born GCs (abGCs) showed normal fluoxetine responses. Notably, 5HT1AR-deficient mice engineered to express functional 5HT1ARs only in DG GCs responded to fluoxetine, indicating that 5HT1ARs in DG GCs are sufficient to mediate an antidepressant response. Taken together, these data indicate that both mature DG GCs and young abGCs must be engaged for an antidepressant response.
Celotno besedilo
Dostopno za:
DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SBMB, UILJ, UKNU, UL, UM, UPUK
The development of electrocatalysts with reconcilable balance between the cost and performance in oxygen reduction reaction (ORR) is an imperative task for the widespread adoption of fuel cell ...technology. In this study, we proposed a unique model of diatomic Pt-cluster (Pt-dimer) in the topmost layer of the Co/Pd bimetallic slab (Co@Pd-Pt
2
) for mimicking the Co
core
@Pd
shell
nanocatalysts (NCs) surface and systematically investigating its local-regional collaboration pathways in ORR by density functional theory (DFT). The results demonstrate that the Pt-dimer produces local differentiation from both ligand and geometric effects on the Co@Pd surface, which forms adsorption energy (
E
ads
) gradients for relocating the ORR-adsorbates. Our calculations for
E
ads
-variations of ORR-species, reaction coordinates, and intraparticle charge injection propose and confirm a novel local synergetic collaboration around the Pt-dimer in the Co@Pd-Pt
2
system with the best-performing ORR behavior compared with all reference models. With proper selection of the composition in intraparticle components, the proposed DFT assessments could be adopted for developing economical and high-performance catalysts in various heterogeneous reactions.
Charge localization
via
compression strain and electronegativity difference extracts electrons from Pd and Co, thereby opening efficient oxygen reduction pathways around the Pt dimer.
The composition evolution of γ′ nanoparticles as a function of aging duration in the Ti-doped CoFeCrNi high entropy alloy was studied by atom probe tomography (APT) and first-principle calculations. ...The APT results indicate that the evolution behaviors of Co, Fe, and Cr in the Ni3Ti-type γ′ nanoparticles are significantly different. Co saturates to a stable concentration in the γ′ nanoparticles rapidly in the initial stage of the precipitation, whereas Fe and Cr atoms are incorporated into the γ′ nanoparticles during the coarsening. The APT results are supported by the first-principle calculations from the perspective of the electronic state.
Display omitted
Stacking faults, as defects of disordered crystallographic planes, are one of the most important slipping mechanisms in the commonly seen lattice, face-centered cubic (FCC). Such defects can initiate ...twinning which strengthens mechanical properties, e.g. twinning-induced plasticity (TWIP), of high entropy alloys (HEAs) at cryogenic temperatures. In this work, by using density functional theory (DFT), the twinning initiated from stacking faults is discussed with regard to two different solute elements, Al and Mo, in the FeNiCoCr HEAs. Our results show that adding aluminum (Al) has noticeable enhancement of twinnability while molybdenum (Mo) only induces more stacking faults in the FeNiCoCr-based HEAs.
Using density functional theory calculations, we demonstrate that the electronic and optical properties of a buckled arsenene monolayer can be tuned by molecular doping. Effective p-type doping of ...arsenene can be realized by adsorption of tetracyanoethylene and tetracyanoquinodimethane (TCNQ) molecules, while n-doped arsenene can be obtained by adsorption of tetrathiafulvalene molecules. Moreover, owing to the charge redistribution, a dipole moment is formed between each organic molecule and arsenene, and this dipole moment can significantly tune the work function of arsenene to values within a wide range of 3.99–5.57 eV. Adsorption of TCNQ molecules on pristine arsenene can significantly improve the latter’s optical absorption in a broad (visible to near-infrared) spectral range. According to the AM 1.5 solar spectrum, two-fold enhancement is attained in the efficiency of solar-energy utilization, which can lead to great opportunities for the use of TCNQ–arsenene in renewable energy. Our work clearly demonstrates the key role of molecular doping in the application of arsenene in electronic and optoelectronic components, renewable energy, and laser protection.
In this work, we focus on understanding hydrogen isotope retention in plasma-facing materials in fusion devices. Three common simulation methods are usually used to study this problem that includes ...Monte Carlo, molecular dynamics, and numerical/analytical methods. A system of partial differential equations describing deuterium behavior in tungsten under various conditions is solved numerically to explain recent data compared to other methods. The developed model of hydrogen retention in metals includes classic, intercrystalline and trapped-induced Gorsky effects. The bombardment and depth profile of 200eV deuterium in single crystal tungsten are simulated and compared with recent work. The total deuterium retention at various temperatures and fluences are also calculated and compared with available data. The results are in reasonable agreement with data and therefore, this model can be used to estimate deuterium inventory and recovery in future fusion devices.
PDF
