Effect of Ti Additions on Mechanical and Thermodynamic Properties of W-Ti Alloys: A First-principles Study

The mechanical and thermodynamic properties of W-Ti alloys(including W_(15)Ti_(1),W_(14)Ti_(2),W_(12)Ti_(4) and W_(8)Ti_(8) alloys)were investigated by the first-principles approach based on density functional theory.The results indicate that W-Ti alloys except W_(8)Ti_(8) are thermodynamically stable.The modulus and hardness of W-Ti alloys are smaller than those of pure tungsten and gradually decrease with increasing Ti concentration.However,their B/G ratios and Poisson's ratios exceed those of pure tungsten,suggesting that the introduction of Ti decreases the mechanical strength while enhancing the ductility of W-Ti alloys.The thermal expansion coefficients for W-Ti alloys all surpass those of pure tungsten,indicating that the introduction of titanium exacerbates the thermal expansion behavior of W-Ti alloys.Nevertheless,elevated pressure has the capacity to suppress the thermal expansion tendencies in titanium-doped tungsten alloys.This study offers theoretical insights for the design of nuclear materials by exploring the mechanical and thermodynamic properties of W-Ti alloys.

Transformation of long-period stacking ordered structures in Mg-Gd-Y-Zn alloys upon synergistic characterization of first-principles calculation and experiment and its effects on mechanical properties

Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.

First-principles study on stability and superconductivity of ternary hydride LaYH_(x)(x=2,3,6 and 8)

Recent studies have shown that the La-and Y-hydrides can exhibit significant superconducting properties under high pressures.In this paper,we investigate the stability,electronic and superconducting properties of LaYH_(x)(x=2,3,6 and 8)under 0-200 GPa.It is found that LaYH_(2) stabilizes in the C2/m phase at ambient pressure,and transforms to the Pmmn phase at 67 GPa.LaYH_(3) stabilizes in the C2/m phase at ambient pressure,and undergoes phase transitions of C2/m→P2_(1)/m→R3m at 12 GPa and 87 GPa,respectively.LaYH_(6) stabilizes in the P4_32_12 phase at ambient pressure,and undergoes phase transitions of P4_(3)2_(1)2→P4/mmm→Cmcm at 28 GPa and 79 GPa,respectively.LaYH_(8) stabilizes in the Imma phase at 60 GPa and transforms to the P4/mmm phase at 117 GPa.Calculations of the electronic band structures show that the P4/mmm-LaYH_(8) and all phases of LaYH_(2) and LaYH_(3) exhibit metallic character.For the metallic phases,we then study their superconducting properties.The calculated superconducting transition temperatures(T_c)are 0.47 K for C2/m-LaYH_(2) at 0 GPa,0 K for C2/m-LaYH_(3) at 0 GPa,and 55.51 K for P4/mmm-LaYH_(8) at 50 GPa.

The growth ofβphase in Mg-Gd-Y-Ni alloy by experimental and first-principles study

The paper reports on the atomic investigation aboutβphase in Mg_(96)Gd_(2)Y_(1)Ni_(1) alloy by using the first-principles study and the high-angle annular dark-field scanning transmission electron microscope(HAADF-STEM)corrected by atomic Cs.By using HAADF-STEM,the rectangularβphases were observed in the underage and peak aging stages in Mg_(96)Gd_(2)Y_(1)Ni_(1) alloy.Theβphase could be precipitated from the previously precipitatedβphase,and theβphase grew in steps when it was precipitated.A special transition structure of three atomic layer thicknesses was first observed at the edge of theβphase and the structure of this interface is probably as theβ/Mg_(1) interface for the analysis of thermodynamic characterization and electronic characterization.Theβ'phase and theβ_(H) structure were precipitated only at the edge of the length directions of theβphase.Theβ'phase continues to grow into aβphase directly without the formation ofβ_(1) phase,resulting in an increase in the length of theβphase,which is discovered for the first time.

First-principles study on the diffusion behavior of Cs and I in Cr coating

Cs and I can migrate through fuel-cladding interfaces and accelerate the cladding corrosion process induced by the fuel-cladding chemical interaction.Cr coating has emerged as an important candidate for mitigating this chemical interaction.In this study,first-principles calculations were employed to investigate the diffusion behavior of Cs and I in the Cr bulk and grain boundaries to reveal the microscopic interaction mitigation mechanisms at the fuel-cladding interface.The interaction between these two fission products and the Cr coating were studied systematically,and the Cs and I temperature-dependent diffusion coefficients in Cr were obtained using Bocquet’s oversized solute-atom model and Le Claire’s nine-frequency model,respectively.The results showed that the Cs and I migration barriers were significantly lower than that of Cr,and the Cs and I diffusion coefficients were more than three orders of magnitude larger than the Cr self-diffusion coefficient within the temperature range of Generation-IV fast reactors(below 1000 K),demonstrating the strong penetration ability of Cs and I.Furthermore,Cs and I are more likely to diffuse along the grain boundary because of the generally low migration barriers,indicating that the grain boundary serves as a fast diffusion channel for Cs and I.

First-principles study of the influences of oxygen defects upon the electronic properties of Nb-doped TiO_2 by GGA + U methods

The influence of oxygen defects upon the electronic properties of Nb-doped TiO2 has been studied by using the general gradient approximation （GGA）＋U method. Four independent models （i.e., an undoped anatase cell, an anatase cell with a Nb dopant at Ti site （NbTi）, an anatase cell with a Nb-dopant and an oxygen vacancy （NbTi＋Vo）, and an anatase cell with a Nb-dopant and an interstitial oxygen （NbTi＋Oi）） were considered. The density of states, effective mass, Bader charge, charge density, and electron localization function were calcul^ited. The results show that in the NbTi＋Vo cell both eg and t2g levels of Ti 3d orbits make contributions to the electronic conductivity, and the oxygen vacancies （Vo） collaborate with Nb-dopants to favor the high electrical conductivity by inducing the Nb-dopants to release more excess charges. In NbTi＋Oi, an unoccupied impurity level appears in the band gap, which served as an acceptor level and suppressed the electronic conductivity. The results qualitatively coincide with experimental results and possibly provide insights into the preparation of TCOs with desirable conductivity.

First-Principles Studies of Structural Evolutions in Cathode Materials LiMO_(2)(M=Co,Mn,Ni)

We explore the structural evolutions of stoichiometric LiMO_(2)using the first-principles calculations combined with the cluster expansion method.We automatically obtain the ground state structures of the stoichiometric LiMO_(2)by just considering the cation orderings in the quasi rock-salt structures and the following structural relaxations due to both the atomic size mismatches and the Jahn–Teller distortions.We point out that,on the one hand,the cation orderings are mainly determined by the nearest,the second nearest,and the third nearest cation interactions and can be obtained from the‘phase diagram’we have built using the relative strengths of effective cluster interaction(ECI).On the other hand,the structural relaxations are dominated by the crystal field splitting(CFS)energies,i.e.,structures with larger CFS energies are more stable.By calculating the ECIs and CFS energies for various structures of LiMO_(2),we clearly show how ECI and CFS play roles in determining the structural evolution mechanism of these systems.

First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material

This study delves into the charge transfer mechanism of boron (B)-doped 3C-SiC through first-principles investigations. We explore the effects of B doping on the electronic properties of 3C-SiC, focusing on a 12.5% impurity concentration. Our comprehensive analysis encompasses structural properties, electronic band structures, and charge density distributions. The optimized lattice constant and band gap energy of 3C-SiC were found to be 4.373 Å and 1.36 eV respectively, which is in agreement with previous research (Bui, 2012;Muchiri et al., 2018). Our results show that B doping narrows the band gap, enhances electrical conductivity, and influences charge transfer interactions. The charge density analysis reveals substantial interactions between B dopants and surrounding carbon atoms. This work not only enhances our understanding of the material’s electronic properties, but also highlights the importance of charge density analysis for characterizing charge transfer mechanisms and their implications in the 3C-SiC semiconductors.

First-Principles Study on Switching Performance and Spin Filtering Efficiency of Dimethyldihydropyrene/Cyclophanediene Single-Molecule Devices with Zigzag Graphene Nanoribbon Electrodes

Moleculardeviceswith highswitchingperformance and/or the perfect spin filtering effect have always been the pursuit with the development of molecular electronics.Hereb,yusingthe 2001.0V nonequilibrium.Green's function method in combination with the density functionaltheory,the switching performance and spin filtering properties of dimethyldihydropyrene(DHP)/cyclophanediene(CPD)photoswitchable molecule connected by carbon atomic chains(CACs)to two zigzag graphene nanoribbon electrodes have been theoretically investigated.The results show that DHP is more conductive than CPD and therefore an evident switching effect is demonstrated,and the switching ratio(RON/OFF)can reach 4.5×103.It is further revealed that the RoON/OF of DHP/CPD closely depends on the length of CACs.More specifically,the RoN/OFF values of DHP/CPD with odd-numbered CACs are larger than those with even-numbered CACs.More interestingly,a high or even perfect spin filtering effect can be obtained in these investigated DHP/CPD single-molecule devices.Our study is helpful for future design of single-molecule switches and spin filters and provides a way to optimize their performance by means of varying the length of bridging CACs.

First-Principles Calculation of the Topological Nodal-Line Semimetal FeGe_(2)

The electronic and topological properties of FeGe2 with a tetragonal crystal structure were investigated via first-principles calculations.The results demonstrate that FeGe2 in this structure exhibits anti-ferromagnetism,with two bands crossing the Fermi level nesting each other at high-symmetry points in the Brillouin zone,forming a nodal ring where the nodes intersect in momentum space.Additionally,it possesses nontrivial topological surface states.Upon inclusion of SOC(spin-orbit coupling),there are no significant changes observed in the band structure,nodal features,or surface states,indicating the persistence of its topological nodal-line characteristics.

First-Principles Study of the New Layered Ternary Metal Telluride,Eu_(2)InTe_(5)

In this study,we performed first-principles calculations using the VASP(Vienna Ab initio Simulation)software package to investigate the crystal structure,electronic structure,and optical properties of a new layered ternary metal chalcogenide,Eu_(2)InTe_(5).Our results show that Eu_(2)InTe_(5) is a non-zero-gap metal with a layered structure characterized by strong intra-layer atomic bonding and weak inter-layer interaction,which suggests its potential application as a nanomaterial.We also studied the optical properties,including the absorption coefficient,imaginary and real parts of the complex dielectric constant,and found that Eu_(2)InTe_(5) exhibits strong photoresponse characteristics at the junction of ultraviolet and visible light as well as blue-green light,with peaks at wavelengths of 389 nm and 477 nm.This suggests that it could be used in the development of UV(ultraviolet)detectors and other optoelectronic devices.Furthermore,due to its strong absorption,low loss,and low reflectivity,Eu_(2)InTe_(5) has the potential to be used as a promising photovoltaic absorption layer in solar cells.

Insight Into the Separation-of-Variable Methods for the Closed-Form Solutions of Free Vibration of Rectangular Thin Plates

The separation-of-variable(SOV)methods,such as the improved SOV method,the variational SOV method,and the extended SOV method,have been proposed by the present authors and coworkers to obtain the closed-form analytical solutions for free vibration and eigenbuckling of rectangular plates and circular cylindrical shells.By taking the free vibration of rectangular thin plates as an example,this work presents the theoretical framework of the SOV methods in an instructive way,and the bisection–based solution procedures for a group of nonlinear eigenvalue equations.Besides,the explicit equations of nodal lines of the SOV methods are presented,and the relations of nodal line patterns and frequency orders are investigated.It is concluded that the highly accurate SOV methods have the same accuracy for all frequencies,the mode shapes about repeated frequencies can also be precisely captured,and the SOV methods do not have the problem of missing roots as well.

First-principles calculations of electronic and magnetic properties of CeN:The LDA +U method

Electronic and magnetic properties of CeN are investigated using first-principles calculations based on density func- tional theory （DFT） with the LDA ＋ U method. Our results show that CeN is a half-metal. The majority-spin electron band structure has metallic intersections, whereas the minority-spin electron band structure has a semiconducting gap straddling the Fermi level. A small indirect energy gap occurs between X and W. The calculated magnetic moment is 0.99 μb per unit cell.

Estimation of Chloride Diffusivity in Hydrated Tricalcium Silicate Using a Hydration-Diffusion Integrated Method

This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydration simulation,thermodynamic calculation,and finite element analysis to examine the effects of pore solution,including effect of electrochemical potential,effect of chemical activity,and effect of mechanical interactions between ions,on the chloride effective diffusion coefficient of hydrated C3S paste.The results indicate that the effect of electrochemical potential on chloride diffusion becomes stronger with increasing hydration age due to the increase in the content of hydrated calcium silicate;as the hydration age increases,the effect of chemical activity on chloride diffusion weakens when the number of diffusible elements decreases;the effect of mechanical interactions between ions on chloride diffusion decreases with the increase of hydration age.

First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Extreme Conditions

Earth is a dynamic system. The thermodynamics conditions of Earth vary drastically depending on the depth, ranging from ambient temperature and pressure at the surface to 360 GPa and 6600 K at the core. Consequently, the physical and chemical properties of Earth’s constituents (e.g., silicate and carbonate minerals) are strongly affected by their immediate environment. In the past 30 years, there has been a tremendous amount of progress in both experimental techniques and theoretical modeling methods for material characterization under extreme conditions. These advancements have elevated our understanding of the properties of minerals, which is essential in order to achieve full comprehension of the formation of this planet and the origin of life on it. This article reviews recent computational techniques for predicting the behavior of materials under extreme conditions. This survey is limited to the application of the first-principles molecular dynamics (FPMD) method to the investigation of chemical and thermodynamic transport processes relevant to Earth Science.

Structural Modal Parameter Recognition and Related Damage Identification Methods under Environmental Excitations: A Review

Modal parameters can accurately characterize the structural dynamic properties and assess the physical state of the structure.Therefore,it is particularly significant to identify the structural modal parameters according to the monitoring data information in the structural health monitoring(SHM)system,so as to provide a scientific basis for structural damage identification and dynamic model modification.In view of this,this paper reviews methods for identifying structural modal parameters under environmental excitation and briefly describes how to identify structural damages based on the derived modal parameters.The paper primarily introduces data-driven modal parameter recognition methods(e.g.,time-domain,frequency-domain,and time-frequency-domain methods,etc.),briefly describes damage identification methods based on the variations of modal parameters(e.g.,natural frequency,modal shapes,and curvature modal shapes,etc.)and modal validation methods(e.g.,Stability Diagram and Modal Assurance Criterion,etc.).The current status of the application of artificial intelligence(AI)methods in the direction of modal parameter recognition and damage identification is further discussed.Based on the pre-vious analysis,the main development trends of structural modal parameter recognition and damage identification methods are given to provide scientific references for the optimized design and functional upgrading of SHM systems.

Effects of spatial heterogeneity on pseudo-static stability of coal mine overburden dump slope,using random limit equilibrium and random finite element methods:A comparative study

Sudden and unforeseen seismic failures of coal mine overburden(OB)dump slopes interrupt mining operations,cause loss of lives and delay the production of coal.Consideration of the spatial heterogeneity of OB dump materials is imperative for an adequate evaluation of the seismic stability of OB dump slopes.In this study,pseudo-static seismic stability analyses are carried out for an OB dump slope by considering the material parameters obtained from an insitu field investigation.Spatial heterogeneity is simulated through use of the random finite element method(RFEM)and the random limit equilibrium method(RLEM)and a comparative study is presented.Combinations of horizontal and vertical spatial correlation lengths were considered for simulating isotropic and anisotropic random fields within the OB dump slope.Seismic performances of the slope have been reported through the probability of failure and reliability index.It was observed that the RLEM approach overestimates failure probability(P_(f))by considering seismic stability with spatial heterogeneity.The P_(f)was observed to increase with an increase in the coefficient of variation of friction angle of the dump materials.Further,it was inferred that the RLEM approach may not be adequately applicable for assessing the seismic stability of an OB dump slope for a horizontal seismic coefficient that is more than or equal to 0.1.

Design of Voltage Equalization Circuit and Control Method for Lithium-ion Battery Packs

The active equalization of lithium-ion batteries involves transferring energy from high-voltage cells to low-voltage cells,ensuring consistent voltage levels across the battery pack and maintaining safety.This paper presents a voltage balancing circuit and control method.First,a single capacitor method is used to design the circuit topology for energy transfer.Next,real-time voltage detection and control are employed to balance energy between cells.Finally,simulation and experimental results demonstrate the effectiveness of the proposed method,achieving balanced voltages of 3.97 V from initial voltages of 4.10,3.97,and 3.90 V.The proposed circuit is simple,reliable,and effectively prevents overcharge and overdischarge.

An Improved Local RBF Collocation Method for 3D Excavation Deformation Based on Direct Method and Mapping Technique

Since the plasticity of soil and the irregular shape of the excavation,the efficiency and stability of the traditional local radial basis function(RBF)collocation method(LRBFCM)are inadequate for analyzing three-dimensional(3D)deformation of deep excavation.In this work,the technique known as the direct method,where the local influence nodes are collocated on a straight line,is introduced to optimize the LRBFCM.The direct method can improve the accuracy of the partial derivative,reduce the size effect caused by the large length-width ratio,and weaken the influence of the shape parameters on the LRBFCM.The mapping technique is adopted to transform the physical coordinates of a quadratic-type block to normalized coordinates,in which the deformation problem can easily be solved using the direct method.The stability of the LRBFCM is further modified by considering the irregular shape of 3D excavation,which is divided into several quadratic-type blocks.The soil’s plasticity is described by the Drucker-Prager(D-P)model.The improved LRBFCM is integrated with the incremental method to analyze the plasticity.Five different examples,including strip excavations and circular excavations,are presented to validate the proposed approach’s efficiency.

Assessment of leachate-contaminated clays using experimental and artificial methods

The investigation of leachate-contaminated clay(LCC)is essential for landfill engineering assessment and achievement of sustainable development goals.Several static and dynamic laboratory tests,including unconfined compressive strength(UCS),California bearing ratio(CBR),and cyclic simple shear,are conducted.Cyclic simple shear experiments on LCCs were performed to evaluate the damping and shear modulus.The investigated factors are vertical load(VL),leachate content(LC),frequency(F),and shear strain(ShS)for LCC.Forensic-based investigation optimization(FBIO)and equilibrium optimizer algorithm(EOA)were utilized in addition to multiple types of ensemble models,including adaptive boosting(ADB),gradient boosting regression tree(GBRT),extreme gradient boosting(XGB) and random forest(RF).The comparison of the methods showed that GBRT-FBIO and XGB-EOA models outperformed other models for shear modulus and damping of LCC.The p-value less than 0.0001 shows the significance of the used models in the response surface methodology(RSM)method.