Advances in Computational Materials Sciences

Polyurethane (PU) materials are extensively utilized in power equipment. This paper introduces a comprehensive evaluation method that combines electromagnetics and computational chemistry based on the Density Functional Theory (DFT) to elucidate the impact of external electric fields on the molecular structure of PU during electrical contact. The study focuses on the microstructural and molecular energy changes in the hard (HS) and soft (SS) segments of PU under the influence of an electric field of uniform intensity. Findings indicate that the total energy of HS molecules decreases markedly as the electric field intensity increases, accompanied by a significant rise in both the dipole moment and polarizability. Conversely, the total energy and polarizability of the SS molecules decrease, while the dipole moment experiences a slight increase. Under the influence of a strong electric field, HS molecules tend to stretch towards the extremities of the main chain, leading to structural instability and the cleavage of hydroxyl O-H bonds. Meanwhile, the carbon chain of the SS molecules twists towards the center under the electric field, with no chemical bond rupture observed. At an electric field intensity of 8.227 V/nm, the HOMO-LUMO gap of the HS molecule narrows sharply, signifying a rapid decline in the molecular structure stability, corroborated by infrared spectroscopy analysis. These findings offer theoretical insights and guidance for the modification of PU materials in power equipment applications. Full article

A systematic theoretical study on the molecular electronic structure of graphene and its oxides, including their interactions with molecular species of different polarity, was carried out. The influence of the O/C atomic ratio in the graphene oxides was also evaluated. Quantum chemical and COSMO-based statistical-thermodynamic calculations were performed. Geometry optimizations demonstrated that graphene sheets are structurally distorted by oxygen substitution, although they show high resistance to deformation. Furthermore, under axial O-C bonding, proton-donor and proton-acceptor centers are created on the graphene oxide surface, which could acquire an amphoteric character. In low-oxidized graphene oxides, H-bonding centers coexist with neutral highly polarizable π electron clouds. Deep graphene oxidation is also related to the formation of a quasi-two-dimensional H-bond network. These two phenomena are responsible for the exceptional adsorption and catalytic properties and the potential proton conductivity of graphene oxides. The current calculations demonstrated that the interactions of polar molecular species with deep-oxidized graphene derivatives are thermodynamically favorable, but not with low-oxidized ones. The capacity of the quantum chemical and COSMO-RS calculations to model all these issues opens the possibility of selecting or designing graphene-based materials with optimized properties for specific applications. Also, they are valuable in selecting/designing solvents with good exfoliant properties with respect to certain graphene derivatives. Full article

Density functional theory and a semi-empirical quantum chemical approach were used to evaluate the photocatalytic efficiency of ceria (CeO₂) combined with reduced graphene oxide (rGO) and graphene (GP) for degrading methylene blue (MB). Two main aspects were examined: the adsorption ability of rGO and GP for MB, and the separation of photogenerated electrons and holes in CeO₂/rGO and CeO₂/GP. Our results, based on calculations of the adsorption energy, population analysis, bond strength index, and reduced density gradient, show favorable energetics for MB adsorption on both rGO and GP surfaces. The process is driven by weak, non-covalent interactions, with rGO showing better MB adsorption. A detailed analysis involving parameters like fractional occupation density, the centroid distance between molecular orbitals, and the Lewis acid index of the catalysts highlights the effective charge separation in CeO₂/rGO compared to CeO₂/GP. These findings are crucial for understanding photocatalytic degradation mechanisms of organic dyes and developing efficient photocatalysts. Full article

Using density functional theory combined with the first principles calculation method of non-equilibrium Green’s function (NEGF-DFT), we studied the thermoelectric (TE) characteristics of one-dimensional γ-graphdiyne nanoribbons (γ-GDYNRs). The study found that the thermal conductivity of γ-GDYNRs has obvious anisotropy. At the same temperature and geometrical size, the lattice thermal conductivity of zigzag-edged γ-graphdiyne nanoribbons (γ-ZGDYNRs) is much lower than that of armchair-edged γ-graphdiyne nanoribbons (γ-AGDYNRs). We disclose the underlying mechanism for this intrinsic orientation. That is, γ-AGDYNRs have more phonon dispersion over the entire frequency range. Furthermore, the orientation dependence increases when the width of the γ-GDYNRs decreases. These excellent TE properties allow armchair-edged γ-graphdiyne nanoribbons with a planar width of 1.639 nm (γ-Z(2)GDYNRs) to have a higher power factor and lower thermal conductivity, ultimately resulting in a significantly higher TE conversion rate than other γ-GDYNR structures. Full article

This paper systematically investigates the structure, stability, and electronic properties of niobium carbide clusters, Nb_mC_n (m = 5, 6; n = 1–7), using density functional theory. Nb₅C₂ and Nb₅C₆ possess higher dissociation energies and second-order difference energies, indicating that they have higher thermodynamic stability. Moreover, ab initio molecular dynamics (AIMD) simulations are used to demonstrate the thermal stability of these structures. The analysis of the density of states indicates that the molecular orbitals of Nb_mC_n (m = 5, 6; n = 1–7) are primarily contributed by niobium atoms, with carbon atoms having a smaller contribution. The composition of the frontier molecular orbitals reveals that niobium atoms contribute approximately 73.1% to 99.8% to Nb_mC_n clusters, while carbon atoms contribute about 0.2% to 26.9%. Full article

The present work reports the synthesis of indigo-dye-incorporated polyaniline (Indigo-PANI), poly(1-naphthylamine) (Indigo-PNA), poly(o-phenylenediamine) (Indigo-POPD), polypyrrole (Indigo-PPy), and polythiophene (Indigo-PTh) via an ultrasound-assisted method. The synthesized oligomers were characterized using FTIR, UV–visible spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), fluorescence studies, and thermogravimetric analysis (TGA). The experimental data were theoretically compared to analyze the vibrational and electronic spectra via time-dependent density-functional theory (TD-DFT) by applying the Becke, three-parameter, and Lee-Yang-Parr (B3LYP) method with a 6-311G (d,p) basis set. The experimental, theoretical vibrational, and electronic spectra were found to be in close agreement and confirmed the successful incorporation of indigo dye in PANI, PNA, POPD, PPy, and PTh. These studies confirmed that multifunctional oligomers could be synthesized through a facile technique by incorporating dye moieties to enhance their optoelectronic properties, allowing them to be utilized as near-infrared-emitting probes for photodynamic therapy. Full article

Aeolian sand is a low-quality natural resource widely distributed in Inner Mongolia, China. Aeolian sand concrete has been developed as a primary raw material and tested to determine its frost resistance durability. In this study, the mechanism of concrete durability damage and deterioration was determined through the use of relative dynamic elastic modulus and mass loss ratio macroscopic evaluation indices, scanning electron microscopy (SEM), and X-ray diffraction (XRD). According to the mathematical statistics method, the marginal statistical distribution of each damage parameter was obtained, and the Copula method of series structural failure mode was proposed to construct the joint probability density function of concrete structural damage parameters. Structural reliability was analyzed via the dual neural network method, and the reliability of aeolian sand concrete was calculated in order to accurately predict the number of freeze–thaw cycles involved in structural failure. The findings of the present study indicate that the relative dynamic elastic modulus decreases progressively while mass loss increases gradually during an increasing number of freeze–thaw cycles. This result effectively illustrates the degradation pattern of the aeolian sand concrete specimens’ frost resistance. The reliability analysis model developed in the present study can effectively capture the correlation between structural reliability and freeze–thaw cycles in concrete structures, enabling accurate prediction of the remaining lifespan of aeolian sand concrete. Full article

Analytical modeling of the squeezing force for aircraft wings and fuselage panels in the existing literature usually assumes uniform deformation of the rivets, while in reality, the deformation of the rivets is non-uniform. To achieve high-quality squeezing force modeling, this paper introduces Coulomb’s friction and four critical adjustments to the original equation: the non-uniform rivet/sheet interference along the sheet’s hole axial ordinate; the barreling effect when calculating the driven head’s volume; the spring-back of the driven head’s dimensions; the modified height of the driven head; and the modified sheet-hole expanded diameter considering the convex structure of the driven head. The calculated values of the proposed new model demonstrate an improved level of accuracy, particularly under squeeze ratios commonly encountered in the aerospace industry. Full article

In this study, we investigated the micromechanical deformation and damage behavior of commercially extruded and additively manufactured 316L stainless steels (AMed SS316L) by combining experimental examinations and crystal plasticity modeling. The AMed alloy was fabricated using the laser powder bed fusion (LPBF) technique with an orthogonal scanning strategy to control the directionality of the as-fabricated material. Optical microscopy and electron backscatter diffraction measurements revealed distinct grain morphologies and crystallographic textures in the two alloys. Uniaxial tensile test results suggested that the LPBFed alloy exhibited an increased yield strength, reduced elongation, and comparable ultimate tensile strength in comparison to those of the extruded alloy. A microstructure-based crystal plasticity model was developed to simulate the micromechanical deformation behavior of the alloys using representative volume elements based on realistic microstructures. A ductile fracture criterion based on the microscopically dissipated plastic energy on a slip system was adopted to predict the microscopic damage accumulation of the alloys during plastic deformation. The developed model could accurately predict the stress–strain behavior and evolution of the crystallographic textures in both the alloys. We reveal that the increased yield strength in the LPBFed alloy, compared to that in the extruded alloy, is attributed to the higher as-manufactured dislocation density and the cellular subgrain structure, resulting in a reduced elongation. The presence of annealing twins and favorable texture in the extruded alloy contributed to its excellent elongation, along with a higher hardening rate owing to twin–dislocation interactions during plastic deformation. Moreover, the grain morphology and defect state (e.g., dislocations and twins) in the initial state can significantly affect strain localization and damage accumulation in alloys. Full article

Two-dimensional intrinsic magnetic materials with high Curie temperature are promising candidates for next-generation spintronic devices. In this work, we design two kinds of two-dimensional transition metal nitrides, VN₂ and FeN₂, both with a hexagonal honeycomb lattice. Based on the formation energy, and phonon spectra calculations as well as the molecular dynamics simulations, their structural stability is demonstrated. Then, we determine the ferromagnetic ground states of VN₂ and FeN₂ monolayers through the energy calculations, and the Curie temperatures of 222 K and 238 K are estimated by solving the Heisenberg model using the Monte Carlo simulation method. Hence, the VN₂ and FeN₂ monolayers are demonstrated to be new two-dimensional ferromagnetic materials with high temperature ferromagnetism or large-gap half-metallicity. Full article

A phenomenological material model has been developed to facilitate the efficient numerical analysis of fiber-reinforced high-performance concrete (HPC). The formulation integrates an elasto-plastic phase-field model for simulating fractures within the HPC matrix, along with a superimposed one-dimensional elasto-plasticity model that represents the behavior of the embedded fibers. The Drucker–Prager plasticity and one-dimensional von-Mises plasticity formulations are incorporated to describe the nonlinear material behavior of both the HPC matrix and the fibers, respectively. Specific steps are undertaken during the development and calibration of the phenomenological material model. In the initial step, an experimental and numerical analysis of the pullout test of steel fibers embedded in an HPC matrix is conducted. This process is used to calibrate the micro-mechanical model based on the elasto-plastic phase-field formulation for fracture. In the subsequent step, virtual experiments based on an ellipsoidal unit cell, also with the resolution of fibers (used as a representative volume element, RVE), are simulated to analyze the impact of fiber–matrix interactions and their physical properties on the effective material behavior of fiber-reinforced HPC. In the final step, macroscopic boundary value problems (BVPs) based on a cuboid are simulated on a single scale using the developed phenomenological material model. The resulting macroscopic stress–strain characteristics obtained from both types of simulations, namely simulations of virtual experiments and macroscopic BVPs, are compared. This comparison is utilized for the calibration of material parameters to obtain a regularized solution and to assess the effectiveness of the presented phenomenological material model. Full article

The shape of ceramic particles is one of the factors affecting the properties of metal matrix composites. Exploring the mechanism of ceramic particles affecting the cooling mechanical behavior and microstructure of composites provides a simulation basis for the design of high-performance composites. In this study, molecular dynamics methods are used for investigating the microstructure evolution mechanism in Cu/SiC composites containing SiC particles of different shapes during the rapid solidification process and evaluating the mechanical properties after cooling. The results show that the spherical SiC composites demonstrate the highest degree of local ordering after cooling. The more ordered the formation is of face-centered-cubic and hexagonal-close-packed structures, the better the crystallization is of the final composite and the less the number of stacking faults. Finally, the results of uniaxial tensile in three different directions after solidification showed that the composite containing spherical SiC particles demonstrated the best mechanical properties. The findings of this study provide a reference for understanding the preparation of Cu/SiC composites with different shapes of SiC particles as well as their microstructure and mechanical properties and provide a new idea for the experimental and theoretical research of Cu/SiC metal matrix composites. Full article

Knowledge about the thermodynamic equilibria of the P₂O₅-Na₂O and P₂O₅-MgO systems is very important for controlling the phosphorus content of steel materials in the process of steelmaking dephosphorization. The phase equilibrium and thermodynamic data of the P₂O₅-Na₂O and P₂O₅-MgO systems were critically evaluated and re-assessed by the CALPHAD (CAlculation of PHAse Diagram) approach. The liquid phase was described by the ionic two-sublattice model for the first time with the formulas (Na⁺¹)_P(O⁻², PO₃⁻¹, PO₄⁻³, PO_5/2)_Q and (Mg⁺²)_P(O⁻², PO₃⁻¹, PO₄⁻³, PO_5/2)_Q, respectively, and the selection of the species constituting the liquid phase was based on the structure of the phosphate melts. A new and improved self-consistent set of thermodynamic parameters for the P₂O₅-Na₂O and P₂O₅-MgO systems was finally obtained, and the calculated phase diagram and thermodynamic properties exhibited excellent agreement with the experimental data. The difference in the phase composition of invariant reactions from the experimentally determined values reported in the literature is less than 0.9 mol.%. The present thermodynamic modeling contributes to constructing a multicomponent oxide thermodynamic database in the process of steelmaking dephosphorization. Full article

Both microvoids and helium (He) impurities are widely present in tungsten (W) plasma-facing materials (PFMs), where the interaction between microvoids and He atoms has led to the intriguing development of microvoids. In this paper, we comprehensively investigated the interaction between He atoms and trivacancy (V3), a fundamental microvoid in W-PFMs, at the level of tight-binding theory. Our study showed that He atoms can catalyze the decomposition of the original V3 or facilitate its transformation into another V3 variant. We propose that a He atom near the V3 defect induces significant changes in the distribution of d-electron charges within the W atoms lining the inner wall of the V3 defect, making the W atom nearest to this He atom cationic and the other W atoms anionic. The attractive interaction between them promotes the decomposition and deformation of V3. As electronic excitation increases, the ionization of W atoms on the V3 wall gradually intensifies, thereby enhancing the cationic characteristics of the W atoms closest to the He atom. This process also prompts other W atoms to shift from anions to cations, leading to a transition in the electrostatic interactions between them from attraction to repulsion. This transformation, driven by electronic excitation, plays a significant inhibitory role in the decomposition and deformation of V3. Full article

The main objective of this paper is to propose a new boundary element method (BEM) modeling for stress sensitivity of nonlocal thermo-elasto-plastic damage problems. The numerical solution of the heat conduction equation subjected to a non-local condition is described using a boundary element model. The total amount of heat energy contained inside the solid under consideration is specified by the non-local condition. The procedure of solving the heat equation will reveal an unknown control function that governs the temperature on a specific region of the solid’s boundary. The initial stress BEM for structures with strain-softening damage is employed in a boundary element program with iterations in each load increment to develop a plasticity model with yield limit deterioration. To avoid the difficulties associated with the numerical calculation of singular integrals, the regularization technique is applicable to integral operators. To validate the physical correctness and efficiency of the suggested formulation, a numerical case is solved. Full article

This study explores the quantum size effects on the optical properties of pillar[n]arene (n = 5, 6, 7, 8) utilizing density functional theory (DFT) and wave function analysis. The mechanisms of electron transitions in one-photon absorption (OPA) and two-photon absorption (TPA) spectra are investigated, alongside the calculation of electron circular dichroism (ECD) for these systems. Transition Density Matrix (TDM) and electron–hole pair density maps are employed to study the electron excitation characteristics, unveiling a notable size dependency. Analysis of the transition electric dipole moment (TEDM) and the transition magnetic dipole moment (TMDM) reveals the electromagnetic interaction mechanism within pillar[n]arene. Raman spectra computations further elucidate vibrational modes, while interactions with external environments are studied using electrostatic potential (ESP) analysis, and electron delocalization is assessed under an external magnetic field, providing insights into the magnetically induced current phenomena within these supramolecular structures. The thermal stability of pillar[n]arene was investigated by ab initio molecular dynamics (AIMD). Full article

The electronic structure of carbon nanotube bundles (CNTBs) can be a tough task for the routine first-principle calculation. The difficulty comes from several issues including the atomic structure, the boundary condition, and above all the very large number of atoms that makes the calculation quite cumbersome. In this work, we estimated the band gap of the CNTBs based on the results from single-walled carbon nanotubes (SWCNTs) under different deformations. The effects of squeezing, stretching, and torsion on the bands of SWCNTs were investigated through first-principle calculations, from which the band gaps of bundles were analyzed because the effects of these deformations were qualitatively independent when the distortions were small. Specifically, the gaps of (4,4) and (8,0) CNTBs under a reasonable torsional strength were predicted, wherein we were able to see metal–semiconductor and semiconductor–metal transitions, respectively. Such reversible mechanical modification of the conductivity may be helpful to the future band-gap engineering in nanoscale circuits. Full article

This paper proposes a simple yet accurate finite element (FE) formulation for the thermomechanical analysis of laminated composites and sandwich plates. To this end, an enhanced first-order shear deformation theory including the transverse normal effect based on the mixed variational theorem (EFSDTM_TN) was employed in the FE implementation. The primary objective of the FE formulation was to systematically interconnect the displacement and transverse stress fields using the mixed variational theorem (MVT). In the MVT, the transverse stress field is derived from the efficient higher-order plate theory including the transverse normal effect (EHOPT_TN), to enhance the solution accuracy, whereas the displacement field is defined by the first-order shear deformation theory including the transverse normal effect (FSDT_TN), to amplify the numerical efficiency. Furthermore, the transverse displacement field is modified by incorporating the components of the external temperature loading, enabling the consideration of the transverse normal strain effect without introducing additional unknown variables. Based on the predefined relationships, the proposed FE formulation can extract the C0-based computational benefits of FSDT_TN, while improving the solution accuracy for thermomechanical analysis. The numerical performance of the proposed FE formulation was demonstrated by comparing the obtained solutions with those available in the literature, including 3-D exact solutions. Full article

Fe-Cr-C-B wear-resistant steels are widely used as wear-resistant alloys in harsh environments. The M₃X (M = Fe, Cr; X = C, B) cementite-type material is a commonly used strengthening phase in these alloys. This study investigated the mechanical properties of cementite (Fe, Cr)₃(C, B) using the first-principle density functional theory. We constructed crystal structures of (Fe, Cr)₃(C, B) with different concentrations of Cr and B. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and hardness of the material were calculated, and a comprehensive mechanical property database based on CALPHAD modeling of the full composition was established. The optimal concentrations of the (Fe, Cr)₃(C, B) phase were systematically evaluated across its entire composition range. The material exhibited the highest hardness, shear modulus, and Young’s modulus at Cr and B concentrations in the range of 70–95 at% and 40 at%, respectively, rendering it difficult to compress and relatively poor in machinability. When the B content exceeded 90 at%, and the Cr content was zero, the shear modulus and hardness were low, resulting in poor resistance to deformation, reduced stiffness, and ease of plastic processing. This study provides an effective alloying strategy for balancing the brittleness and toughness of (Fe, Cr)₃(C, B) phases. Full article

Understanding the transient properties of cementitious pastes is crucial for construction materials engineering. Computational modeling, particularly through Computational Fluid Dynamics (CFD), offers a promising avenue to enhance our understanding of these properties. However, there are several numerical uncertainties that affect the accuracy of the simulations using CFD. This study focuses on evaluating the accuracy of CFD simulations in replicating slump flow tests for cementitious pastes by determining the impact of the numerical setup on the simulation accuracy and evaluates the transient, viscosity-dependent flows for different viscous pastes. Rheological input parameters were sourced from rheometric tests and Herschel–Bulkley regression of flow curves. We assessed spatial and temporal convergence and compared two regularization methods for the rheological model. Our findings reveal that temporal and spatial refinements significantly affected the final test results. Adjustments in simulation setups effectively reduced computational errors to less than four percent compared to experimental outcomes. The Papanastasiou regularization was found to be more accurate than the bi-viscosity model. Employing a slice geometry, rather than a full three-dimensional cone mesh, led to accurate results with decreased computational costs. The analysis of transient flow properties revealed the effect of the paste viscosity on the time- and shear-dependent flow progress. The study provides an enhanced understanding of transient flow patterns in cementitious pastes and presents a refined CFD model for simulating slump flow tests. These advancements contribute to improving the accuracy and efficiency of computational analyses in the field of cement and concrete flow, offering a benchmark for prospective analysis of transient flow cases. Full article

This paper presents a thorough numerical investigation focused on optimizing the efficiency of quantum-well intermediate-band solar cells (QW-IBSCs) based on III-nitride materials. The optimization strategy encompasses manipulating confinement potential energy, controlling hydrostatic pressure, adjusting compositions, and varying thickness. The built-in electric fields in (In, Ga)N alloys and heavy-hole levels are considered to enhance the results’ accuracy. The finite element method (FEM) and Python 3.8 are employed to numerically solve the Schrödinger equation within the effective mass theory framework. This study reveals that meticulous design can achieve a theoretical photovoltaic efficiency of quantum-well intermediate-band solar cells (QW-IBSCs) that surpasses the Shockley–Queisser limit. Moreover, reducing the thickness of the layers enhances the light-absorbing capacity and, therefore, contributes to efficiency improvement. Additionally, the shape of the confinement potential significantly influences the device’s performance. This work is critical for society, as it represents a significant advancement in sustainable energy solutions, holding the promise of enhancing both the efficiency and accessibility of solar power generation. Consequently, this research stands at the forefront of innovation, offering a tangible and impactful contribution toward a greener and more sustainable energy future. Full article

A mesoscopic model for a polymer-based magnetoelectric (ME) composite film is developed. The film is assumed to consist of a piezoelectric polymer matrix of the PVDF type filled with CFO-like single-domain nanoparticles. The model is treated numerically and enables one to obtain in detail the intrinsic distributions of mechanical stress, polarization and electric potential and helps to understand the influence of the main configurational parameters, viz., the poling direction and the orientational order of the particle magnetic anisotropy axes on the electric response of the film. As the model is fairly simple—it uses the RVE-like (Representative Volume Element) approach with a single-particle cell—the results obtained are rather of qualitative than quantitative nature. However, the general conclusions seem to be independent of the particularities of the model. Namely, the presented results establish that the customary ME effect in composite films always comprises at least two contributions of different origins, viz., the magnetostrictive and the magnetoactive (magnetorotational) ones. The relative proportion between those contributions is quite movable depending on the striction coefficient of the particles and the stiffness of the polymer matrix. This points out the necessity to explicitly take into account the magnetoactive contribution when modeling the ME response of composite films and when interpreting the measurements on those objects. Full article

Oxyhalides, containing oxygen and halogen atoms and combining the advantages of oxides and halides in geometry and optical response, have great potential in optical materials. In this study, the electronic structures and the optical properties of the Pb₃O₂X₂ (X = Cl, Br, I) compounds have been investigated using the first principles method. The results show that these compounds have birefringence at 0.076, 0.078, and 0.059 @ 1064 nm, respectively. And, the asymmetric stereochemical active lone pair electrons were found around lead atoms, which were confirmed by the projected density of states, the electronic localization functions, and the crystal orbitals. The contribution of atoms and polyhedra to birefringence was further evaluated using the Born effective charge. The results show that halogen atoms give negative contribution, and lead—oxygen polyhedra give positive contribution. The spin—orbit coupling effect is also investigated, and the downshift of the conduction band and variation in the valence band are found after relevant spin—orbit coupling (SOC), which leads to a reduction in the band gap and birefringence. Full article

A full potential all-electron density functional method within generalized gradient approximation is used herein to investigate correlations of the electronic, elastic and thermo-electric transport properties of cubic copper sulphide and copper selenide. The electronic band structure and density of states suggest a metallic behaviour with a zero-energy band gap for both materials. Elastic property calculations suggest stiff materials, with bulk to shear modulus ratios of 0.35 and 0.44 for Cu₂S and Cu₂Se, respectively. Thermo-electric transport properties were estimated using the Boltzmann transport approach. The Seebeck coefficient, electrical conductivity, thermal conductivity and power factor all suggest a potential p-type conductivity for α-Cu₂S and n-type conductivity for α-Cu₂Se. Full article

Cl, Br, and I are elements in the halogen family, and are often used as dopants in semiconductors. When employed as dopants, these halogens can significantly modify the optoelectronic properties of materials. From the perspective of halogen doping, we have successfully achieved the stabilization of crystal structures in CH₃NH₃PbX₃, CH₃NH₃PbI_3−xCl_x, CH₃NH₃PbI_3−xBr_x, and CH₃NH₃PbBr_3−xCl_x, which are organic–inorganic hybrid perovskites. Utilizing first-principles density functional theory calculations with the CASTEP module, we investigated the optoelectronic properties of these structures by simulations. According to the calculations, a smaller difference in electronegativity between different halogens in doped structures can result in smoother energy bands, especially in CH₃NH₃PbI_3−xBr_x and CH₃NH₃PbBr_3−xCl_x. The PDOS of the Cl-3p orbitals undergoes a shift along the energy axis as a result of variances in electronegativity levels. The optoelectronic performance, carrier mobility, and structural stability of the CH₃NH₃PbBr_3−xCl_x system are superior to other systems like CH₃NH₃PbX₃. Among many materials considered, CH₃NH₃PbBr₂Cl exhibits higher carrier mobility and a relatively narrower bandgap, making it a more suitable material for the absorption layer in solar cells. This study provides valuable insights into the methodology employed for the selection of specific types, quantities, and positions of halogens for further research on halogen doping. Full article

To alleviate the data imbalance problem caused by subjective and objective factors, scholars have developed different data-preprocessing algorithms, among which undersampling algorithms are widely used because of their fast and efficient performance. However, when the number of samples of some categories in a multi-classification dataset is too small to be processed via sampling or the number of minority class samples is only one or two, the traditional undersampling algorithms will be less effective. In this study, we select nine multi-classification time series datasets with extremely few samples as research objects, fully consider the characteristics of time series data, and use a three-stage algorithm to alleviate the data imbalance problem. In stage one, random oversampling with disturbance items is used to increase the number of sample points; in stage two, on the basis of the latter operation, SMOTE (synthetic minority oversampling technique) oversampling is employed; in stage three, the dynamic time-warping distance is used to calculate the distance between sample points, identify the sample points of Tomek links at the boundary, and clean up the boundary noise. This study proposes a new sampling algorithm. In the nine multi-classification time series datasets with extremely few samples, the new sampling algorithm is compared with four classic undersampling algorithms, namely, ENN (edited nearest neighbours), NCR (neighborhood cleaning rule), OSS (one-side selection), and RENN (repeated edited nearest neighbors), based on the macro accuracy, recall rate, and F1-score evaluation indicators. The results are as follows: of the nine datasets selected, for the dataset with the most categories and the fewest minority class samples, FiftyWords, the accuracy of the new sampling algorithm was 0.7156, far beyond that of ENN, RENN, OSS, and NCR; its recall rate was also better than that of the four undersampling algorithms used for comparison, corresponding to 0.7261; and its F1-score was 200.71%, 188.74%, 155.29%, and 85.61% better than that of ENN, RENN, OSS, and NCR, respectively. For the other eight datasets, this new sampling algorithm also showed good indicator scores. The new algorithm proposed in this study can effectively alleviate the data imbalance problem of multi-classification time series datasets with many categories and few minority class samples and, at the same time, clean up the boundary noise data between classes. Full article

The modulation of molecular characteristics in metal-free organic dyes holds significant importance in dye-sensitized solar cells (DSSCs). The D-π-A molecular design, based on the furan moiety (π) in the conjugated spacer between the arylamine (D) and the 2-cyanoacrylic acid (A), was developed and theoretically evaluated for its potential application in DSSCs. Utilizing linear response time-dependent density functional theory (TDDFT) with the CAM-B3LYP functional, different donor and acceptor groups were characterized in terms of the electronic absorption properties of these dyes. All the studied dye sensitizers demonstrate the ability to inject electrons into the semiconductor’s conduction band (TiO₂) and undergo regeneration through the redox potential triiodide/iodide (I₃⁻/I⁻) electrode. TDDFT results indicate that the dyes with CSSH anchoring groups exhibit improved optoelectronic properties compared to other dyes. Further, the photophysical properties of all dyes absorbed on a Ti(OH)₄ model were explored and reported. The observed results indicate that bidentate chemisorption occurs between dyes and TiO₄H₅. Furthermore, the HOMO–LUMO energy gaps for almost all dye complexes are significantly smaller than those of the free dyes. This decrease of the HOMO–LUMO energy gaps in the dye complexes facilitates electron excitation, and thus more photons can be adsorbed, guaranteeing larger values of efficiency and short-circuit current density. Full article

Following the successful experimental synthesis of single-layer metallic 1T-TaS₂ and semiconducting 2H-MoS₂, 2H-WSe₂, we perform a first-principles study to investigate the electronic and interfacial features of metal/semiconductor 1T-TaS₂/2H-MoS₂ and 1T-TaS₂/2H-WSe₂ van der Waals heterostructures (vdWHs) contact. We show that 1T-TaS₂/2H-MoS₂ and 1T-TaS₂/2H-WSe₂ form n-type Schottky contact (n-ShC type) and p-type Schottky contact (p-ShC type) with ultralow Schottky barrier height (SBH), respectively. This indicates that 1T-TaS₂ can be considered as an effective metal contact with high charge injection efficiency for 2H-MoS₂, 2H-WSe₂ semiconductors. In addition, the electronic structure and interfacial properties of 1T-TaS₂/2H-MoS₂ and 1T-TaS₂/2H-WSe₂ van der Waals heterostructures can be transformed from n-type to p-type Schottky contact through the effect of layer spacing and the electric field. At the same time, the transition from Schottky contact to Ohmic contact can also occur by relying on the electric field and different interlayer spacing. Our results may provide a new approach for photoelectric application design based on metal/semiconductor 1T-TaS₂/2H-MoS₂ and 1T-TaS₂/2H-WSe₂ van der Waals heterostructures. Full article

The study of short-term creep is essential for understanding the concrete creep process and deformation under alternating stress. Researchers are concentrating on the nano- and micron-scale creep of cement pastes. In the latest RILEM creep database, short-term concrete creep data at hourly or minutely levels are still rare and scarce. In order to describe the short-term creep and creep-recovery behavior of concrete specimens more accurately, the short-term creep and creep-recovery experiments were carried out firstly. The load-holding time varied from 60 s to 1800 s. Secondly, the accuracy of current creep models (B4, B4s, MC2010, and ACI209) in predicting the short-term creep of concrete was compared. It was discovered that the B4, B4s, and MC2010 models all overestimate concrete’s short-term creep, and the ACI model does the opposite. Thirdly, the applicability of the fractional-order-derivative viscoelastic model (with a derivative order between 0 and 1) in the calculation of the short-term creep and creep recovery of concrete is investigated. The calculation results show that the fractional-order derivatives are more suitable for analyzing the static viscoelastic deformation of concrete while the classical viscoelastic model requires a large number of parameters. Therefore, a modified fractional-order viscoelastic model is proposed considering the residual deformation characteristics of concrete after unloading, and the values of the model parameters under different conditions are given with the experimental data. Full article

In this paper, a combined Laplace transform (LT) and boundary element method (BEM) is used to find numerical solutions to problems of anisotropic functionally graded media that are governed by the transient diffusion–convection–reaction equation. First, the variable coefficient governing equation is reduced to a constant coefficient equation. Then, the Laplace-transformed constant coefficients equation is transformed into a boundary-only integral equation. Using a BEM, the numerical solutions in the frame of the Laplace transform may then be obtained from this integral equation. Then, the solutions are inversely transformed numerically back to the original time variable using the Stehfest formula. The numerical solutions are verified by showing their accuracy and steady state. For symmetric problems, the symmetry of solutions is also justified. Moreover, the effects of the anisotropy and inhomogeneity of the material on the solutions are also shown, to suggest that it is important to take the anisotropy and inhomogeneity into account when performing experimental studies. Full article

Nanoporous materials show a promising combination of mechanical properties in terms of their relative density; while there are numerous studies based on metallic nanoporous materials, here we focus on amorphous carbon with a bicontinuous nanoporous structure as an alternative to control the mechanical properties for the function of filament composition.Using atomistic simulations, we study the mechanical response of nanoporous amorphous carbon with 50% porosity, with sp${}^3$ content ranging from 10% to 50%. Our results show an unusually high strength between 10 and 20 GPa as a function of the $\%s{p}^3$ content. We present an analytical analysis derived from the Gibson–Ashby model for porous solids, and from the He and Thorpe theory for covalent solids to describe Young’s modulus and yield strength scaling laws extremely well, revealing also that the high strength is mainly due to the presence of sp${}^3$ bonding. Alternatively, we also find two distinct fracture modes: for low $\%s{p}^3$ samples, we observe a ductile-type behavior, while high $\%s{p}^3$ leads to brittle-type behavior due to high high shear strain clusters driving the carbon bond breaking that finally promotes the filament fracture. All in all, nanoporous amorphous carbon with bicontinuous structure is presented as a lightweight material with a tunable elasto-plastic response in terms of porosity and sp${}^3$ bonding, resulting in a material with a broad range of possible combinations of mechanical properties. Full article

This study performed first-principle-based calculations of the interface adhesion work in interface models of three terminal systems: CrAlSiN_Si/WC-Co, CrAlSiN_N/WC-Co, and CrAlSiN_Al/WC-Co. The results proved that the CrAlSiN_Si/WC-Co and CrAlSiN_Al/WC-Co interface models had the highest and lowest interface adhesion work values (4.312 and 2.536 J·m⁻²), respectively. Thus, the latter model had the weakest interface bonding property. On this basis, rare earth oxides CeO₂ and Y₂O₃ were doped into the Al terminal model (CrAlSiN_Al/WC-Co). Then, doping models of CeO₂ and Y₂O₃ doped on the WC/WC, WC/Co, and CrAlSiN_Al/WC-Co interfaces were established. The adhesion work value was calculated for the interfaces in each doping model. When CeO₂ and Y₂O₃ were doped in the WC/WC and CrAlSiN_Al/WC-Co interfaces, four doping models were constructed, each model contains interfaces withreduced adhesion work values, indicating deteriorated interface bonding properties. When the WC/Co interface was doped with CeO₂ and Y₂O₃, the interface adhesion work values of the two doping models are both increased, and Y₂O₃ doping improved the bonding properties of the Al terminal model (CrAlSiN_Al/WC-Co) more significantly than CeO₂ doping. Next, the charge density difference and the average Mulliken bond population were estimated. The WC/WC and CrAlSiN_Al/WC-Co interfaces doped with CeO₂ or Y₂O₃, with decreased adhesion work, exhibited low electron cloud superposition and reduced values of charge transfer, average bond population, and interatomic interaction. When the WC/Co interface was doped with CeO₂ or Y₂O₃, superposition of the atomic charge densities of electron clouds was consistently observed at the CrAlSiN_Al/WC-Co interface in the CrAlSiN_Al/WC/CeO₂/Co and CrAlSiN_Al/WC/Y₂O₃/Co models; the atomic interactions were strong, and the interface bonding strength increased. When the WC/Co interface was doped with Y₂O₃, the superposition of atomic charge densities and the atomic interactions were stronger than for CeO₂ doping. In addition, the average Mulliken bond population and the atomic stability were also higher, and the doping effect was better. Full article

Understanding the tensile strength properties and damage evolution mechanism in fissured rock is very important to fundamental research and engineering design. The effects of flaw dip angle on the tensile strength, macroscopic crack propagation and failure mode of symmetrical Brazilian discs of rock-like materials were investigated. A parallel bonding model was proposed to examine the damage of pre-flawed discs under splitting the load. The microscopic parameters of particles and bonds in the model that can characterize rock-like materials’ mechanical and deformation properties were obtained by calibrating against the laboratory test results. The crack development, energy evolution and damage characteristics of Brazil discs containing a single pre-existing flaw were studied at the microscopic scale. The results show that the flaw significantly weakens the strength of the Brazilian disc, and both the peak load and the initial cracking load decrease with increasing flaw angle. The failure modes of the rock-like specimens are mainly divided into three types: wing crack penetration damage mode, tensile-shear penetration damage mode and radial penetration failure mode. Except for the flaw dip angle 0°, the wing cracks generally sprouted at the tip of the pre-flaw, and the wing cracks at both tips of the pre-flaw are centrosymmetric. Crack coalescence was concentrated in the post-peak stage. Based on the particle flow code (PFC) energy partitions, the damage variables characterized by dissipation energy were proposed. The disc specimen’s pre-peak damage variables and peak damage variables decreased with increasing flaw angle, and the damage was concentrated in the post-peak phase. Full article

Based on Green–Lindsay generalized thermoelasticity theory, this paper presents a new refined higher-order time-derivative thermoelasticity model. Thinner one-dimensional skin tissue is considered when its inner surface is free of traction and does not show any temperature increase. The skin tissue’s bounding surface has been heated by ramp-type heating. The classical thermoelastic theories are obtained from the present general formula. The governing equations of the present model are obtained. To move the system into a space state, the Laplace transform is used. The inverse of the Laplace transform is also used with Tzuo’s method to solve the problem. As a result, the field quantities are obtained numerically, and the results of the current model are graphically represented with a comparison to two different theories of thermoelasticity. The effects of various parameters on thermomechanical waves through the skin tissue are analyzed. The theory notes a vibrational behavior in heat transfer and a different effect on the parameters discussed in this article. Full article

Molecular circuits and devices with temporal signal processing capability are of great significance for the analysis of complex biological processes. Mapping temporal inputs to binary messages is a process of history-dependent signal responses, which can help understand the signal-processing behavior of organisms. Here, we propose a DNA temporal logic circuit based on DNA strand displacement reactions, which can map temporally ordered inputs to corresponding binary message outputs. The presence or absence of the output signal is determined by the type of substrate reaction with the input so that different orders of inputs correspond to different binary outputs. We demonstrate that a circuit can be generalized to more complex temporal logic circuits by increasing or decreasing the number of substrates or inputs. We also show that our circuit had excellent responsiveness to temporally ordered inputs, flexibility, and expansibility in the case of symmetrically encrypted communications. We envision that our scheme can provide some new ideas for future molecular encryption, information processing, and neural networks. Full article

A methodology is implemented to deform the surface of a magnetorheological elastomer (MRE) exposed to an external magnetic field by means of data matrix manipulation of the surface. The elastomer surface is created randomly using the Garcia and Stoll method to realize a nonuniform morphology similar to that found in real MREs. Deformations are induced by means of the translations of the magnetic particles inside the elastomer, under the influence of a uniform magnetic field, generating changes in the surface roughness. Our model computes these deformations using a three-dimensional Gaussian function bounded at 2 standard deviations from its mean value, taking as the standard deviation value the radius of the particle that causes the deformation. To find the regions deformed by the particles, we created a methodology based on the consultation, creation and modification of a system of matrices that control each point of the random surface created. This methodology allows us to work with external files of initial and subsequent positions of each particle inside the elastomer, and allows us to manipulate and analyze the results in a smoother and faster way. Results were found to be satisfactory and consistent when calculating the percentage of surface deformation of real systems. Full article

We present the results of numerical calculations of the effect of an electromagnetic field of radiation on valine, and compare them to experimental results available in the literature. We specifically focus on the effects of a magnetic field of radiation, by introducing modified basis sets, which incorporate correction coefficients to the s-, p- or only the p-orbitals, following the method of anisotropic Gaussian-type orbitals. By comparing the bond length, angle, dihedral angles, and condense-to-atom-all electrons, obtained without and with the inclusion of dipole electric and magnetic fields, we concluded that, while the charge redistribution occurs due to the electric field influence, the changes in the dipole momentum projection onto the y- and z- axes are caused by the magnetic field. At the same time, the values of the dihedral angles could vary by up to 4 degrees, due to the magnetic field effects. We further show that taking into account the magnetic field in the fragmentation processes provides better fitting of the experimentally obtained spectra: thus, numerical calculations which include magnetic field effects can serve as a tool for better predictions, as well as for analysis of the experimental outcomes. Full article

The piezoelectric and elastic properties are critical for the performance of AlN-based 5G RF filters. The improvement of the piezoelectric response in AlN is often accompanied by lattice softening, which compromises the elastic modulus and sound velocities. Optimizing both the piezoelectric and elastic properties simultaneously is both challenging and practically desirable. In this work, 117 X_0.125Y_0.125Al_0.75N compounds were studied with the high-throughput first-principles calculation. B_0.125Er_0.125Al_0.75N, Mg_0.125Ti_0.125Al_0.75N, and Be_0.125Ce_0.125Al_0.75N were found to have both high C₃₃ (>249.592 GPa) and high e₃₃ (>1.869 C/m²). The COMSOL Multiphysics simulation showed that most of the quality factor (Q_r) values and the effective coupling coefficient (K_eff²) of the resonators made with these three materials were higher than those with Sc_0.25AlN with the exception of the K_eff² of Be_0.125Ce_0.125AlN, which was lower due to the higher permittivity. This result demonstrates that double-element doping of AlN is an effective strategy to enhance the piezoelectric strain constant without softening the lattice. A large e₃₃ can be achieved with doping elements having d-/f- electrons and large internal atomic coordinate changes of du/dε. The doping elements–nitrogen bond with a smaller electronegativity difference (ΔEd) leads to a larger elastic constant C₃₃. Full article

As is well known, NO₂ adsorption plays an important role in gas sensing and treatment because it expands the residence time of compounds to be treated in plasma–catalyst combination. In this work, the adsorption behaviors and mechanism of NO₂ over pristine and Se-vacancy defect-engineered WSSe monolayers have been systematically investigated using density functional theory (DFT). The adsorption energy calculation reveals that introducing Se vacancy acould result in a physical-to-chemical adsorption transition for the system. The Se vacancy, the most possible point defect, could work as the optimum adsorption site, and it dramatically raises the transferred-electron quantities at the interface, creating an obviously electronic orbital hybridization between the adsorbate and substrate and greatly improving the chemical activity and sensing sensitivity of the WSSe monolayer. The physical-to-chemical adsorption transition could meet different acquirements of gas collection and gas treatment. Our work broadens the application filed of the Janus WSSe as NO₂-gas-sensitive materials. In addition, it is found that both keeping the S-rich synthetic environments and applying compression strain could make the introduction of Se vacancy easier, which provides a promising path for industrial synthesis of Janus WSSe monolayer with Se vacancy. Full article

This paper investigated the micromechanical behavior of different 6H-SiC/Al systems during the uniaxial tensile loading by using molecular dynamics simulations. The results showed that the interface models responded diversely to the tensile stress when the four low-index surfaces of the Al were used as the variables of the joint surfaces. In terms of their stress–strain properties, the SiC(0001)/Al(001) models exhibited the highest tensile strength and the smallest elongation, while the other models produced certain deformations to relieve the excessive strain, thus increasing the elongation. The SiC(0001)/Al(110) models exhibited the largest elongations among all the models. From the aspect of their deformation characteristics, the SiC(0001)/Al(001) model performed almost no plastic deformation and dislocations during the tensile process. The deformation of the SiC(0001)/Al(110) model was dominated by the slip of the 1/6 <112> Shockley partial dislocations, which contributed to the intersecting stacking faults in the model. The SiC(0001)/Al(111) model produced a large number of dislocations under the tensile loading. Dislocation entanglement was also found in the model. Meanwhile, a unique defect structure consisting of three 1/6 <110> stair-rod dislocations and three stacking faults were found in the model. The plastic deformation in the SiC(0001)/Al(112) interface model was restricted by the L-C lock and was carried out along the 1/6 <110> stair-rod dislocations’ direction. These results reveal the interfacial micromechanical behaviors of the 6H-SiC/Al composites and demonstrate the complexity of the deformation systems of the interfaces under stress. Full article

In this paper, an innovative methodology to handle the numerical simulation of viscoplastic flows is proposed based on a multigrid initialization algorithm in conjunction with the SIMPLE procedure. The governing equations for incompressible flow, which consist of continuity and momentum equations, are solved on a collocated grid by combining the finite volume discretization and Rhie and chow interpolation for pressure–velocity coupling. Using the proposed solver in combination with the regularization scheme of Papanastasiou, we chose the square lid-driven cavity flow and pipe flow as test cases for validation and discussion. In doing so, we study the influence of the Bingham number and the Reynolds number on the development of rigid areas and the features of the vortices within the flow domain. Pipe flow results illustrate the flow’s response to the stress growth parameter values. We show that the representation of the yield surface and the plug zone is influenced by the chosen value. Regarding viscoplastic flows, our experiments demonstrate that our approach based on using the multigrid method as an initialization procedure makes a significant contribution by outperforming the classic single grid method. A computation speed-up ratio of 6.45 was achieved for the finest grid size (320 × 320). Full article

Two-dimensional (2D) materials with binary compounds, such as transition-metal chalcogenides, have emerged as complementary materials due to their tunable band gap and modulated electrical properties via the layer number. Ternary 2D materials are promising in nanoelectronics and optoelectronics. According to the calculation of density functional theory, in this work, we study the electronic structures of ternary 2D materials: monolayer Mo_1−xCr_xS₂ and W_1−xCr_xS₂. They are mainly based on monolayer molybdenum disulfide and tungsten disulfide and have tunable direct band gaps and work functions via the different mole fractions of chromium (Cr). Meanwhile, the Cr atoms deform the monolayer structures and increase their thicknesses. Induced by different mole fractions of Cr material, energy band diagrams, the projected density of states, and charge transfers are further discussed. Full article