Metallic Behavior Research Articles

Electrical Characterization of a Large‐Area Single‐Layer Cu3BHT 2D Conjugated Coordination Polymer

AbstractUnderstanding charge transport properties of large‐area single‐layer 2D materials is crucial for the future development of novel optoelectronic devices. In this work, the synthesis and electrical characterization of large‐area single‐layers of Cu3BHT 2D conjugated coordination polymers are reported. The Cu3BHT are synthesized on the water surface by the Langmuir‐Blodgett method and then transferred to SiO2/Si substrates with pre‐patterned electrical contacts. Electrical measurements revealed ohmic responses across areas up to ≈1 cm2, with a mean resistance of approximately 53 ± 3 kΩ at a probe separation of 50 µm. Cooling and heating cycles show hysteresis in the electrical response, suggesting different current pathways are formed as the samples underwent structural‐chemical changes during temperature sweeps. This hysteresis vanished after several cycles and the conductivity shows a stable exponential behavior as a function of temperature, suggesting that a temperature‐dependent tunneling process is governing the conduction mechanism in the analyzed polycrystalline single‐layer Cu3BHT samples. These results, together with density functional theory calculations and valence band X‐ray photoelectron spectroscopy data suggest that the single‐layer samples exhibit a semiconducting rather than a metallic behavior.

Stoichiometric Lanthanide Compounds with Diglycolamides: A Synthetic Approach toward Understanding Rare-Earth Speciation in Solution.

A fundamental understanding of coordination chemistry across the lanthanide series is essential for explaining the chemical behavior of rare-earth metals in complex liquid-liquid extraction processes. Probing the exact bonding between the extractant and the metal is sometimes done through the synthesis of solid-state compounds that can serve as models for metal speciation in solution. In the case of diglycolamide (DGA), a commonly used neutral diamide extractant, extensive studies identify the stepwise formation of 1:1 [Ln(DGA)(H2O)6]3+, 1:2 [Ln(DGA)2(H2O)3]3+, and 1:3 [Ln(DGA)3]3+ complexes in solution. The crystallographic reports, however, exclusively show a 1:3 [Ln(DGA)3]3+ moiety in the solid state, while the structures of 1:1 and 1:2 complexes are yet to be isolated and comprehensively studied. In this work, we report the synthesis and characterization of three new families of stoichiometric N,N,N',N'-tetramethyldiglycolamide (TMDGA) compounds: [Ln(TMDGA)(H2O)5Cl]Cl2·2H2O, [Ln(TMDGA)2(H2O)3]Cl3·3H2O, and [Ln(TMDGA)3]Cl3·7H2O, where Ln = Nd, Eu, Gd, with Ln:TMDGA ratios of 1:1, 1:2, and 1:3, respectively. The compounds have been analyzed using vibrational spectroscopy (both Raman and FT-IR), as well as variable temperature fluorescence spectroscopy. A spectrophotometric titration of Eu(III) was performed to confirm the presence of the [Eu(TMDGA)n]3+ (n = 1, 2, and 3) species in solution and to compare the individual solid-state emission spectra to their respective analogues in solution.

A Facile Electrochemical Strategy for Achieving a High-Conductivity Polypyrrole Derivative with Intrinsic Metallic Transport as a High-Performance Electrochromic Conducting Polymer Film.

Conjugated polymer electrochromic materials (PECMs) with tailored optical and electrical properties are applied in smart windows, electronic displays, and adaptive camouflage. The limitation in the electrical conductivity results in slow and monotonous color switching. We present a polypyrrole film incorporated with a toluene-p-sulfonic group (PPy-TSO-F), via a one-step electrodeposition technique. The PPy-TSO-F thin film (110 nm) achieves an impressive electrical conductivity of 1011 S cm-1, a high carrier mobility of 82 cm2 V-1 s-1, and intrinsic metallic electronic behavior. It demonstrates exceptionally reversible multicolor switching, transitioning from emerald green (-1.5 V), to bluish green (-1.4 V), bright yellow (-1.2 V), greenish yellow (-0.6 V), reddish brown (0.1 V), dark brown (0.3 V), and atrovirens (0.6 V). The fast charge transport and high carrier mobility render the film with an ultrafast electrochromic switching speed of 0.01 s/0.02 s. This research provides a new route to designing ultrafast multicolor switching PECMs with metallic charge transport.

Monitoring and Studying the Behavior of Metals in an Industrial Wastewater Treatment Plant in Italy

Heavy metals represent a significant hazard in textile wastewater, posing a considerable risk to both the ecosystem and human health. The objective of this study was to analyze the removal efficiency of specific heavy metals in a large wastewater treatment plant (WWTP) located in Prato (Tuscany, Italy), where the main Italian textile district is based. To achieve this, the mass balance calculation approach was employed. Therefore, two monitoring campaigns were conducted, collecting wastewater and sludge samples in some specific sections of the WWTP. The concentrations of Pb, Cd, Ni, As, and Sn were consistently below the detection limits. A good removal efficiency was determined for Zn, Cu, Ba, Crtot, and Sb, in the range of 37–79%. These metals are predominantly present in particulate form, facilitating their removal through sedimentation. Conversely, boron is largely present in the dissolved phase, resulting in its complete release through the treated effluent. Subsequently, an excellent linear correlation was identified between the input load and the contaminant load removed. This demonstrated that the plant’s efficiency remains unaffected by an increase in the input load at the observed contaminant concentrations. Finally, a probability law was identified that demonstrates an excellent degree of approximation in representing inlet metal concentrations. The findings of this study indicate that the treatment systems employed by the WWTP are capable of effectively removing heavy metals.

Investigation of Ductility and Damage Behavior of C/GFRP Composite Laminates under Bending Loads

Carbon and glass fabric reinforced polymer (C/GFRP) composites are extensively used in aerospace and sports industry because of their exceptional properties. However, during service, static and dynamic bending loads can ensue damage in composites affecting their strength, stiffness and energy absorption. Carbon fiber composites, being inherently brittle, are prone to sudden catastrophic fracture without ductile-like behavior of metals. This study investigates mechanical behavior and damage mechanisms of woven C/GFRP composites in on- and off-axis orientations during bending. Initially, bending tests with quasi-static loading were performed, followed by dynamic ones using an Izod impact testing apparatus. Results showed distinct behavior in on-axis CFRP laminates with brittle fracture. Off-axis CFRP samples and both on- and off-axis GFRP laminates showed signs of damage and non-linear behavior, yet they retained their ability to bear loads. Significantly, off-axis specimens of both types and on-axis GFRP laminates exhibited enhanced energy absorption capabilities without experiencing fracture, undergoing pseudo-ductile deformation. CFRP specimens were analyzed with micro-computed tomography (micro-CT), provided insights into prevalent damage modes such as matrix mircocracking, debonding of tows, delamination and breakage of fabric. While on-axis CFRP laminates experienced brittle fracture, off-axis specimens exhibited a ductile-like response attributed to matrix plasticity, cracking and fiber trellising before eventual failure.

Defect dependent electronic properties of WTe2: a first-principles study

Abstract Tungsten ditelluride (WTe2) possesses fascinating electronic structures and exceptional properties that make it highly suitable for use in cutting-edge devices. Defects in WTe2 can have a significant influence on its properties, both in advantageous and disadvantageous ways. Thus, a precise classification is crucial to fully comprehend the potential impacts. Here we report a thorough investigation of the electronic characteristics of intrinsic defects, including point defects, in monolayer WTe2 using first-principles calculations based on density functional theory. Our research suggests that the presence of point defects can cause a notable shift in electronic properties, resulting in a metallic behaviour. This is due to the interesting phenomenon of Fermi-level changing near the band edges. Our research findings indicate that the energy required to form a vacancy in a Te atom is lower compared to that of a vacancy in a W atom. Based on the findings, it appears that Te atom vacancies are more likely to be generated during the synthesis process. Defects like the Te vacancy and Mo substitution in the pristine monolayer of WTe2 result in a subtle reduction in the band gap, while still maintaining its characteristics as a direct band gap semiconductor. Our study reveals that the electronic properties of monolayer WTe2 can be significantly altered by the presence of vacancy defects. This discovery highlights the exciting potential of WTe2 as a promising platform for various electronic applications. Our research is anticipated to have a beneficial impact on the comprehension and control of the characteristics of WTe2, thus expediting the development of nanomaterials in various fields.

Supply security beyond mines and scrap recycling: valorization potential of metallurgical residues.

In the context of the European Critical Raw Materials Act, this work attempts to demonstrate the potential of residual material flows from non-ferrous metallurgy and their possible contribution to the supply security of metals by locally available new secondary resources, assuming technically and economically viable processing. Based on the aluminium, zinc, copper and lead industries, the resulting waste streams are discussed and, in particular, the complex process consisting of physical, chemical and metallurgical steps is described. Their diversity, be it slags, dusts or even sludges, has a wide variety of morphologies and compositions due to the process of generation. In the past, many concepts for reprocessing were investigated, but the goal was usually only the recovery of one target element or to avoid landfilling by using it, for example, as a building material, whereby the metals contained are completely lost. If the target is the extraction of valuables, the required interdisciplinary process development must be based on an in-depth characterization to understand the behaviour of metals and trace elements in possible extraction steps and also to develop suitable strategies for influencing the behaviour of target elements with the aim of extraction. This starts with an in-depth comprehension of the formation process, which is the subject of this article and has a direct influence on the composition and morphology of the materials, thus forming the basis for understanding the behaviour in potential recycling processes. Furthermore, typical compositions of the residual material streams, sources and, if available, quantities are shown and, in summary, an attempt is made to evaluate the materials in a SWOT analysis and to address the challenges in developing extraction steps for processing. While mine tailings are mostly found outside of Europe, the potential of the residual materials from metallurgy is local due to the processing of the concentrates in Europe. This leads to several potential advantages in a possible reprocessing, such as no or shorter transport routes, which is linked to lower quantity of emissions, defined volume and known composition, no geopolitical risk, conservation of primary resources, and increasing Europe's sustainability through a more comprehensive use of the raw materials.This article is part of the discussion meeting issue 'Sustainable metals: science and systems'.

Structural, electronic, optical, mechanical, and phononic bulk properties of tetragonal trirutile antimonate MSb2O6 (M = Fe, Co, Ni, or Zn): a first-principles prediction for optoelectronic applications

Abstract This work does an extensive analysis of the optoelectronic and mechanical properties of the tri rutile structure type 3d transition metal Antimonate MSb2O6 (M = Fe, Co, Ni, or Zn), for the first time, utilizing the pseudo-potential plane wave approach within the density functional theory framework. When calculating the structural, optical, and mechanical properties, the exchange–correlation interactions were studied using the GGA-PBE functional, whereas when computing electronic, it is analyzed using the HSE06 hybrid functional. The equilibrium lattice parameters exhibit good agreement with the available experimental results. The electronic properties were estimated using the GGA-PBE and HSE06 functionals. Based on the calculated electronic properties with the GGA-PBE functional, the FeSb2O6, CoSb2O6, and NiSb2O6 materials exhibit metallic behavior with energy gap values of 0 eV, while ZnSb2O6 is a semiconductor with a narrow direct band gap (Γ–Γ) of 0.5 eV. Furthermore, the computed band gaps using the HSE06 functional are 0 eV, 0 eV, 1 eV (Γ–Γ), and 4 eV (Γ–Γ) for FeSb2O6, CoSb2O6, NiSb2O6, and ZnSb2O6, respectively. Density of states diagrams were used to gain deeper insights into the characteristics of the energy bands. The optical properties of these compounds, such as the dielectric function, energy loss function, conductivity, reflectivity, refractive index, and absorption coefficient were investigated over the energy range of 0 to 40 eV. The materials exhibited a high absorption coefficient and a significantly low reflectivity within the UV–vis energy spectrum. The negative cohesive energy Ecoh implies the chemical (thermodynamic) stability of the trirutile MSb2O6 (M = Fe, Co, Ni, or Zn). Mechanical stability is confirmed by applying the Born stability criteria using elastic constants (Cij). The absence of imaginary frequencies in the phonon spectrum calculations confirms the dynamic stability of the studied compounds. These results are consistent with previous experimental research on these materials in photocatalysis and gas sensor applications. On the other hand, these compounds possess exceptional high and broad optical absorption UV range, making them suitable for use in next-generation ultraviolet photodetectors.

Tensile strain-induced disorder and weak localization in SrRuO3 thin films on (100) KTaO3 substrates

Abstract SrRuO3 (SRO) thin (~12 nm) films have been grown on KTaO3 (001) substrates by RF magnetron sputtering. The as-prepared films are under enormous in-plane tensile strain, which corresponds to the elastic energy of ~1.5 MJ. Annealing in oxygen at 900 C for 6 hr relaxes strain, partially lowering the elastic energy. The surface topography shows a transition from granularity as the Ar+O2 pressure increases from 5 mTorr to 200 mTorr, with a simultaneous change in the average surface roughness from 4 nm to 0.8 nm. Annealing transforms the topography to island-type and enhances surface roughness. The films deposited at 5 mTorr are semiconducting, and annealing further enhances the resistivity. The -T of films grown at 200 mTorr shows a metallic behavior with an inflection in the -T at TC~150 K, FM transition. The low-temperature resistivity upturn shows the disordered nature of these films. The eq. ρ(T)=1/(σ_0+aT^(1/2)+a_1 T^(p/2) )+bT^α (p=2 & =2) describes the transport behavior from 2K to 300K of 5 mTorr deposited films. In the 200 mTorr deposited film, the above eq. is valid at T<95 K with p=2 and =1.5. At TC<T300 K, the -T follows eq. ρ(T)=ρ_0+ ρ_1 T^α with =1.3 and 1.5 for the as-grown and annealed films. The lower temperature -T upturn appears to have contributions from the disorder-enhanced renormalized e-e interaction (REEI) and weak localization (WL) effects. The magnetoresistance behavior supports a substantial WL effect in the films grown at 200 mTorr. Our results establish a strong correlation between the nature of strain, surface topography, and carrier transport mechanisms.

Formation mechanism of Fe oxyhydroxides and behavior of metals during the oxidation of submarine sulfides at the Wocan-1 hydrothermal field, Carlsberg Ridge

Hydrothermal sulfides undergo complex oxidation process under seawater conditions, which has the potential to impact resource values and marine environments. However, the oxidation process is not fully explored, particularly regarding the transformation of minerals and the behavior of metals. In this paper, we conducted detailed mineralogical and geochemical analyses on a series of samples with varying degrees of oxidation, collected from the Wocan-1 hydrothermal field, Carlsberg Ridge, Northwest Indian Ocean. The principal purpose is to illuminate the formation and transformation of Fe (oxyhydr)oxides, and further to reveal the migration and redistribution of key metals throughout the oxidation process. We identified four types of Fe(−Si) (oxyhydr)oxides with two distinct formation mechanisms. Three Fe (oxyhydr)oxides are the direct oxidation products of pyrite and marcasite, while Fe-Si (oxyhydr)oxide precipitates from low-temperature hydrothermal fluids. Thin Fe (oxyhydr)oxide forms as the secondary product of euhedral pyrite at the early stage of oxidation. Pseudomorphic Fe (oxyhydr)oxide with low Fe contents, occurs as the replacement of euhedral marcasite. Filamentous Fe (oxyhydr)oxide, enriched in trace metals, is attributed to the uniform oxidation of subhedral pyrite-marcasite intergrowth. Moreover, major and trace elements occur multiple migrations and redistributions among primary sulfides, secondary products, and seawater. Notably, Fe (oxyhydr)oxides, through the sequestration mechanism, not only retain Cu and Zn released by the oxidation of primary sulfide minerals, but also scavenge Cu from seawater. However, the dissolution of Pb, As, Mo, and Co exceeds the amount retained during the oxidation, indicating that the potential release of toxic metals into the environment could pose a threat to the local ecosystem. These new insights can provide an initial foundation for the effect of submarine oxidation on economic values of sulfides and ecological environments of deep sea.

In situ high-temperature emissivity measurements of heat-treated, silicon coated stainless steel for solar thermal applications

Understanding thermal emissivity at high temperatures is crucial for developing efficient materials for solar thermal applications. We present a new approach for creating an efficient material for solar absorber by developing a nano structured surface on stainless steel substrate through Si deposition and annealing. We prepare five samples by annealing them at five temperatures between 700 °C and 1100 °C. Afterwards, we perform a systematic study of the spectral emissivity at elevated temperatures, focusing on different parameters: angle dependence, wavelength dependence, and temperature dependence. The spectral directional emissivity experiments performed in the mid-infrared range reveal a dielectric behavior of the samples in the short wavelength region (λ < 6 μm) and metallic behavior in the long wavelength region (λ > 12 μm). The results indicate an increase in hemispherical and total normal emissivity with measurement temperature (from 200 °C to 700 °C), influenced by oxide/silicide formation due to interdiffusion, and by surface roughness. Notably, samples annealed at 900 °C and 1000 °C demonstrate enhanced thermal stability at 700 °C, showcasing promising characteristics for high-temperature applications. Consequently, this study presents a viable method for developing cost-effective silicon-based solar absorber coatings on stainless steel with tailored properties for solar thermal applications along with its real time high temperature emissivity details.

A Comparative analysis of the physical properties of predicted MAX phases V2SnN and V2SnB with the synthesized V2SnC: Insights from DFT calculations

The Mn+1AXn phases, known for their unique combination of metallic and ceramic properties, have attracted significant attention due to their potential applications in extreme environments. In this study, we use density functional theory to investigate the structural, electronic, elastic, mechanical, and thermodynamic properties of V2SnX (X = B and N) compounds. Our results confirm that both compounds are elastically, thermodynamically, and dynamically stable, with a ductile nature. The metallic behavior is further supported by electronic band structures and density of states analysis, with V-d states playing a key role in electrical conductivity. Using the quasi-harmonic Debye model, we also examine the effects of temperature and pressure, finding that the bulk modulus and Debye temperature decrease with rising pressure below 50 GPa. Based on these findings, V2SnX compounds are ideal candidates for high-performance applications in harsh conditions, where materials need to maintain stability, conductivity, and resistance to thermal and mechanical stress.

Study on the mechanism of aluminum melt corrosion of Fe-SG series metals

This paper investigates the corrosion behavior of Fe-SG series metals with different graphite nodule counts to molten Al by using the ultrasonic vibration hot-dip aluminum experimental method. Fe-SG series metals to aluminum melt exhibited a much better corrosion resistance compared to H13 tool steel. As the graphite nodule count increases, the hot melting loss rate of Fe-SG series metals gradually decreases, indicating an improvement in corrosion resistance to aluminum melt. Scanning and EDS analysis of the samples after hot-dip aluminum testing revealed that the thickness of the product layer increased progressively with the extension of hot-dip aluminum time. Through the analysis of the structure and composition of the product layer, it was found that the corrosion products in H13 steel were composed of Fe2Al5 and FeAl3. In addition to the two phases, the product layer of the Fe-SG series metals also contained granularly distributed Fe-Al-Si intermetallic compounds within the Fe2Al5 phase. This resulted in a better corrosion resistance to aluminum melt.

Design Optimal Riser Size for Reducing Shrinkage Defect in 1100 Aluminum Alloy Sand Casting Process

This research aims to design a sprue system for aluminum castings in sand pores for a basic form prototype in metal casting, which is a one-piece pattern with a parting line. There are several types of liquid metal gating systems available. In the design, variables were specified regarding the height of the sprue, the cross-sectional area of the sprue, the cross-sectional area of the reservoir, the cross-sectional area of the runner, and the cross-sectional area of the gating. The riser size was used as a comparison variable. Following study and design, an experiment was conducted to cast the actual casting and to analyze the behavior simulation using Cast-Designer to determine a solution. In the simulation, the following results were found: the time taken to add liquid metal; the flow behavior of liquid metal; the metal hardening time; and the formation of shrinkage cavities in the casting. Based on the results of casting experiments and behavioral simulations, it was demonstrated that the large riser significantly reduced the shrinkage of the actual casting.

Synthesis and structure of a non-van-der-Waals two-dimensional coordination polymer with superconductivity

Two-dimensional conjugated coordination polymers exhibit remarkable charge transport properties, with copper-based benzenehexathiol (Cu-BHT) being a rare superconductor. However, the atomic structure of Cu-BHT has remained unresolved, hindering a deeper understanding of the superconductivity in such materials. Here, we show the synthesis of single crystals of Cu3BHT with high crystallinity, revealing a quasi-two-dimensional kagome structure with non-van der Waals interlayer Cu-S covalent bonds. These crystals exhibit intrinsic metallic behavior, with conductivity reaching 103 S/cm at 300 K and 104 S/cm at 2 K. Notably, superconductivity in Cu3BHT crystals is observed at 0.25 K, attributed to enhanced electron-electron interactions and electron-phonon coupling in the non-van der Waals structure. The discovery of this clear correlation between atomic-level crystal structure and electrical properties provides a crucial foundation for advancing superconductor coordination polymers, with potential to revolutionize future quantum devices.

Emergence of superconductivity and superionicity in the electride [formula omitted]La under extreme conditions

Superconducting electrides, a unique type of conventional superconductors, have recently attracted considerable attention. Inspired by the discovery of high critical temperature (Tc) in lanthanum hydrides and the feasibility of forming electrides in lithium-based compounds, we have conducted a systematic investigation the phase diagram and superconductivity of Li-La alloys under high pressure. Using the crystal structure prediction method and first-principles calculations, we uncovered three pressure-stabilized compounds with stoichiometries LiLa3, LiLa2 and Li6La. All three compounds exhibit metallic behavior with electrons transferred from Li to La atoms. Notably, Li6La emerges as a prototypical superconducting electride with Tc of 11.6 K at 350 GPa, which increases to 16.3 K as pressure decreases to 200 GPa. Electron–phonon analysis reveal that the enhancement of superconductivity mainly originates from the coupling between the increased interstitial quasiatoms (ISQs) and low-frequencies phonons. Additionally, akin to lanthanum hydrides, Li6La is predicted to enter a superionic phase characterized by high lithium diffusion coefficients under high pressure and temperature. Our findings indicate the coexistence of superconductivity and superionicity in the electride Li6La, which may prompt further experimental investigations.

Effect of (Zr, Ta) doping on electronic and magnetic properties of zinc-blende MgTe DMS compound: AB-initio approach

This study utilizes density functional theory (DFT) and the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) to explore the effects of zirconium (Zr) and tantalum (Ta) doping on the electronic and magnetic properties of zinc-blende MgTe. The electronic configurations of Mg1-x(TM)xTe (TM = Zr, Ta) were analyzed, revealing that Zr induces magnetic behavior with near-total spin polarization, while Ta doping leads to metallic behavior with partial polarization. The variations in magnetic moments are largely determined by impurity concentrations, with ferromagnetic stability in both systems driven by a double exchange interaction mechanism. Additionally, Curie temperatures exceeding room temperature were observed for specific doping concentrations. These results suggest significant potential for MgTe-based materials in spintronic applications. The findings further illustrate that Zr-doped alloys display half-metallicity, making them especially promising for future spintronics device development. KEY WORDS: DMS, KKR-CPA, Polarization, Metallic behavior, Curie temperature, Double exchange, Spintronic Bull. Chem. Soc. Ethiop. 2025, 39(1), 153-164. DOI: https://dx.doi.org/10.4314/bcse.v39i1.13

Exploring the Crystal Structure and Electronic Properties of γ-Al2O3: Machine Learning Drives Future Material Innovations.

For decades, researchers have struggled to determine the precise crystal structure of γ-Al2O3 due to its atomic-level disorder and the challenges associated with obtaining high-purity, high-crystallinity γ-Al2O3 in laboratory settings. This study investigates the crystal structure and electronic properties of γ-Al2O3 coatings under the influence of an external electric field, integrating machine learning with density functional theory (DFT). A potential 160-atom supercell structure was identified from over 600,000 γ-Al2O3 configurations and confirmed through high-resolution transmission electron microscopy and selected area electron diffraction. The findings indicate that γ-Al2O3 deviates from the conventional spinel structure, suggesting that octahedral vacancies can reduce the system's energy. Under an external electric field, the material's band structure and density of states (DOS) undergo significant changes: the bandgap narrows from 3.996 to 0 eV, resulting in metallic behavior, while the projected density of states (PDOS) exhibits peak broadening and splitting of oxygen atom PDOS below the Fermi level. These alterations elucidate the variations in the electrical conductivity of alumina coatings under an electric field. These findings clarify the mechanisms of γ-Al2O3's electronic property modulation and offer insights into its covalent and ionic mixed bonding as a wide-bandgap semiconductor. This discovery is essential for understanding dielectric breakdown in insulating materials.

A Multi-Scale Model for Predicting Physically Short Crack and Long Crack Behavior in Metals

The fatigue behavior of metal specimens is influenced by defects, material properties, and loading. This study aims to establish a multi-scale fatigue crack growth model that describes physically short crack (PSC) and long crack (LC) behavior. The model allows the calculation of crack growth rates for uniaxial loading at different stress ratios based on the material properties and specimen geometry. Furthermore, the model integrates the Gaussian distribution theory to consider material heterogeneity and the experimental measurement errors that cause fatigue scatter. The crack growth rate and fatigue life of metal specimens with different notch geometry were predicted. The curves generated by the multi-scale model were mainly consistent with the test data from the published literature at the PSC and LC stages.

Vanadium incorporation in 2D-layered MoSe2.

Recent advances in experimental techniques have made it possible to manipulate the structural and electronic properties of two-dimensional layered materials (2DM) through interaction with foreign atoms. Using quantum mechanics calculations based on the Density Functional Theory (DFT), we explored the dependency of the structural, energetic, electronic, and magnetic properties of the interaction between Vanidium (V) atoms and monolayer (ML) and bilayer (BL) \ce{MoSe2}. The spin-polarized metallic behavior was observed for high V concentration, and a semiconductor/metal interface emerged due to V adsorption on top of BL \ce{MoSe2}.&#xD;Our research demonstrated that the functionalization of 2D materials makes an important contribution to the design of spintronic devices based on a 2D-layered materials platform.