The Characteristic of Fe as a β-Ti Stabilizer in Ti Alloys

It is well known that adding elements, especially β-Ti stabilizers, are holding a significant effect on titanium alloy strength due to the solution and precipitate strengthening mechanisms. In order to reveal the Fe strengthening mechanism in titanium, this study investigate the effect of Fe on the stability of β-Ti and the phase transition between α, β and ω phase with first-principle calculations. According to our study, Fe is a strong β-Ti phase stabilizer could owe to the 3d orbital into eg and t2g states which results in strong hybridization between Fe-d orbital and Ti-d orbital. The phase transition from ω to β or from α to β becomes easier for Fe-doped Ti compared to pure titanium. Based on our results, it is found that one added Fe atom can lead the phase transition (ω → β) of at least nine titanium atoms, which further proves that Fe has a strong stabilizing effect on β-Ti phase. This result provides a solid guide for the future design of high-strength titanium with the addition of Fe.

Predicting ferromagnetism and thermoelectric characteristics in bulk spinels ZnCr2X4 (X = S, Se) using density functional theory

To have control over the properties of electronic devices with the help of the spin of electrons is considered an amalgamation field of innovative technology. The thermoelectric and fero-magnetic characteristics of bulk ZnCr2X4 (X = S, Se) spinels have been investigated by the BoltzTraP and Wien2k codes. The comparative analysis of the energies that emerged from nonmagnetic and ferromagnetic states shows that the lower energy state is the ferromagnetic state. The modified Becke–Johnson (mBJ) functional has been brought into use for the computation of the density of states (DOS) and precise band structures (BS), which authenticates the ferromagnetic semiconducting behavior. The calculation of exchange splitting energies, John-Teller energy, and crystal field energy explored the origin of ferromagnetism. The strong hybridization resulting in decomposition in Cr, the magnetic moment and creates the magnetic moments at the nonmagnetic sites. Consequently, the thermoelectric characteristic has been explored by the BoltzTraP code that reveals that the increasing temperature increases the power factor, the thermal conductivity, and the electrical conductivity whereas the Seebeck coefficient reduces with it. However, the compounds in our study prove to be suitable for being used in thermoelectric devices for alternative energy resources.

Remarkable Adsorption Performance of Rutile TiO2 (110) Nanosheet for DNA Nucleobases: A First-Principles Study

The remarkable biocompatibility and supreme physical properties of nanostructured TiO2 have promised itself a strong future for biomedical applications. The present study reported a theoretical study on the adsorption of rutile TiO2 (110) nanosheet for DNA nucleobases using first-principles calculations. The calculations of the binding energy and work function demonstrate that the TiO2 nanosheet has remarkable adsorption strength to the DNA nucleobases, being more than 20 times larger than that of graphene and its derivatives. Further electronic band structure and density of state calculations elucidate the interaction mechanisms, which originate from dramatically reduced energy levels and strong hybridization of the 2p orbital of C, N and/or O with 3d orbital of Ti atoms near the Fermi level. The study directs a promising material at applications in DNA sensors and sequencers.

Electronic Properties of Orthorhombic, Tetragonal and Monoclinic KDP by First-Principles Calculations

The electronic properties of KDP (KH2PO4), in orthorhombic, tetragonal and monoclinic phases, have been investigated by using the generalized gradient approximation (GGA) within density functional theory. The comparison of the calculated band gap of the tetragonal crystal and the experimental results shows that the band gap of this paper is very close to the experimental results. In addition, this work calculates the effective mass of KDP for the first time. The effective mass of electrons in the conduction bands of the orthorhombic phase is greater than that of the tetragonal phase, so the mobility of electrons in the tetragonal phase is higher than that of the orthorhombic phase. The calculated DOS shows that the lower conduction band is composed of the K-3p states, P-3p states and O-2p states. There is a strong hybridization between P and O orbitals.

Carbonic Anhydrase in Pacific Abalone Haliotis discus hannai: Characterization, Expression, and Role in Biomineralization

Carbonic anhydrases (CAs) are universal zinc ion containing metalloenzymes that play a pivotal role in various physiological processes. In this study, a CA I (designated as Hdh CA I) was isolated and characterized from the mantle tissue of Pacific abalone, Haliotis discus hannai. The full-length cDNA sequence of Hdh CA I was 1,417-bp in length, encoding a protein of 337 amino acids with molecular weight of 37.58 kDa. Hdh CA I sequence possessed a putative signal peptide of 22 amino acids and a CA catalytic function domain. The predicted protein shared 94 and 78% sequence identities with Haliotis gigantea and Haliotis tuberculata CA I, respectively. Results of phylogenetic analysis indicated that Hdh CA I was evolutionarily close to CA I of H. gigantea and H. tuberculata with high bootstrap values. Significantly higher levels of Hdh CA I mRNA transcript were found in mantle than other examined tissues. In situ hybridization results showed strong hybridization signals in epithelial cells of the dorsal mantle pallial, an area known to synthesize and secrete proteins responsible for the nacreous layer formation of shell. This is the first study on Hdh CA I in H. discus hannai and the results may contribute to further study its physiological functions in shell biomineralization of abalone.

La ficción seriada desde el mitoanálisis: aproximación cualitativa a los argumentos universales en Netflix, Prime Video y HBO

Recent decades have seen an unprecedented proliferation of serialized audio-visual narratives within the backdrop of the so-called third golden age of television, in the context of meta-television and quality television. The new digital platforms of content distribution have also influenced this. This article delves into the mythanalysis of current serialized audio-visual stories by analyzing their narrative structure to detect which kind of model or mythical portrayals they present to the audience. A qualitative content analysis, combined with a close reading, which included the mythanalysis categories of Balló and Pérez (1997), was carried out on a random sample of 40 serialized fiction programs available on the main streaming platforms (Netflix, Prime Video, and HBO) from their introduction in Spain until 2020. Among the results, a dominant presence of serials stands out, as well as strong hybridization between fiction genres and subgenres. Most of the original myths are revisited in an individualistic tone and focus on the development of personal identity, in addition to a few narratives centered on collective myths. In this sense, the classic myths most present in the sample are those focused on the individual, especially those referring to self-knowledge. Also, new narrative models emerge, and we find cases where the original myths are adapted to contemporary sensitivities by providing more egalitarian portrayals, at the level of race (such as the mestizo messiah) and especially at the level of gender (such as journey of empowerment, love towards oneself, or the freed woman). Resumen En las últimas décadas ha habido una proliferación sin precedentes de narraciones audiovisuales seriadas, en correspondencia con la llamada tercera edad de oro de la televisión, dentro del contexto de la meta-televisión y la llamada quality television, y gracias también a las nuevas plataformas digitales de distribución de contenidos. Este estudio ahonda en el mitoanálisis de los actuales relatos audiovisuales seriales a partir de sus estructuras narrativas para detectar qué tipo de representaciones modélicas o míticas pueden proporcionar a sus públicos. Se ha llevado a cabo un análisis de contenido cualitativo, combinado con una lectura en profundidad, donde se han incluido las categorías del mitoanálisis de Balló y Pérez (1997), sobre una muestra aleatoria de 40 ficciones seriadas disponibles en las principales plataformas de streaming (Netflix, Prime Video y HBO) desde su implementación en España hasta 2020. Entre los resultados destaca una presencia dominante del serial, así como una fuerte hibridación entre géneros y sub-géneros de ficción. La mayoría de los mitos originales están revisitados en clave individualista y se focalizan en el desarrollo de la identidad personal, mientras que hay pocas narrativas centradas en mitos colectivos. En este sentido, los mitos clásicos más presentes en la muestra son los centrados en el individuo, especialmente el del conocimiento de uno mismo. A su vez, también surgen nuevos modelos narrativos y encontramos casos donde los mitos originales se adaptan a la sensibilidad contemporánea proporcionando representaciones más igualitarias, a nivel de raza (como el mesías mestizo) y sobre todo a nivel de género (como el viaje de empoderamiento, el amor hacia uno mismo o la mujer liberada).

Origin of the Dzyaloshinskii-Moriya Interactions in the Intermetallic RMn2Si2 ( R= La, Ce, Yb and Y) Materials: A DFT Study

The Dzyaloshinskii-Moriya interactions (DM) are investigated using first-principles calculations by means of the WIENNCM code, an implementation of the FP-LAPW method. The intermetallic RMn2Si2 (R = La, Ce, Yb, and Y) materials exhibit a large spin-orbit effect after the density of states; they found a strong hybridization between Mn-Si and Mn-R atoms. Also, show a large noncollinear magnetic configuration depending on the R atoms. By using ab-initio calculations, the RKKY effect is observed in the RMn2Si2 materials, which shows explicitly the existence of the giant magnetoresistance (GMR) in these materials. Explicitly, the mechanisms responsible for the magnetoelectric coupling are due to relatively the effect of the presence of the Dzyaloshinskii-Moriya term.

Modulating electron density of vacancy site by single Au atom for effective CO2 photoreduction

The surface electron density significantly affects the photocatalytic efficiency, especially the photocatalytic CO2 reduction reaction, which involves multi-electron participation in the conversion process. Herein, we propose a conceptually different mechanism for surface electron density modulation based on the model of Au anchored CdS. We firstly manipulate the direction of electron transfer by regulating the vacancy types of CdS. When electrons accumulate on vacancies instead of single Au atoms, the adsorption types of CO2 change from physical adsorption to chemical adsorption. More importantly, the surface electron density is manipulated by controlling the size of Au nanostructures. When Au nanoclusters downsize to single Au atoms, the strong hybridization of Au 5d and S 2p orbits accelerates the photo-electrons transfer onto the surface, resulting in more electrons available for CO2 reduction. As a result, the product generation rate of AuSA/Cd1−xS manifests a remarkable at least 113-fold enhancement compared with pristine Cd1−xS.

Ferromagnetic Half-Metal for Spintronic Applications: Ab-Initio Calculation

The density functional theory (DFT) is used to study the structural, electronic, magnetic properties of Heusler Alloy compounds PdCoMnAl. The calculations are performed via FP-LAPW computational approaches as part of the generalized gradient approximation GGA and modified Becke–Johnson TB-mBJ for exchange-correlation potential. The prediction of the structure of the energy bands and of the densities of states shows a strong hybridization between the states d of the atoms of the transition metals of high valence (Pd) and the states d of the atoms of the transition metal of low valence (Mn) and (Co), which generates a half-metallic gap. In addition, the densities of total and partial states (PDOS) and the results of magnetic spin moments reveal that this compound is stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the half-metallic and magnetic properties are crucial. It is interesting to note that our results of the total magnetic moment for PdCoMnAl equal to 5 µB per unit cell, nicely follow the rule µtot = Zt-18.

Ready-to-use nanopore platform for the detection of any DNA/RNA oligo at attomole range using an Osmium tagged complementary probe

Nanopores can serve as single molecule sensors. We exploited the MinION, a portable nanopore device from Oxford Nanopore Technologies, and repurposed it to detect any DNA/RNA oligo (target) in a complex mixture by conducting voltage-driven ion-channel measurements. The detection and quantitation of the target is enabled by the use of a unique complementary probe. Using a validated labeling technology, probes are tagged with a bulky Osmium tag (Osmium tetroxide 2,2′-bipyridine), in a way that preserves strong hybridization between probe and target. Intact oligos traverse the MinION’s nanopore relatively quickly compared to the device’s acquisition rate, and exhibit count of events comparable to the baseline. Counts are reported by a publicly available software, OsBp_detect. Due to the presence of the bulky Osmium tag, probes traverse more slowly, produce multiple counts over the baseline, and are even detected at single digit attomole (amole) range. In the presence of the target the probe is “silenced”. Silencing is attributed to a 1:1 double stranded (ds) complex that does not fit and cannot traverse this nanopore. This ready-to-use platform can be tailored as a diagnostic test to meet the requirements for point-of-care cell-free tumor DNA (ctDNA) and microRNA (miRNA) detection and quantitation in body fluids.