The martensitic transformation,mechanical,and magnetic properties of the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) (x=0.125,0.25,0.375,0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5)[(x=0.125,y=0.125,0.25,0.375,0.5) and (x=0.125...The martensitic transformation,mechanical,and magnetic properties of the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) (x=0.125,0.25,0.375,0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5)[(x=0.125,y=0.125,0.25,0.375,0.5) and (x=0.125,0.25,0.375,y=0.625)]alloys were systematically studied by the first-principles calculations.For the formation energy,the martensite is smaller than the austenite,the Ni–(Co)–Mn–Cu–Ti alloys studied in this work can undergo martensitic transformation.The austenite and non-modulated (NM) martensite always present antiferromagnetic state in the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) (y<0.625) alloys.When y=0.625 in the Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) series,the austenite presents ferromagnetic state while the NM martensite shows antiferromagnetic state.Cu doping can decrease the thermal hysteresis and anisotropy of the Ni–(Co)–Mn–Ti alloy.Increasing Mn and decreasing Ti content can improve the shear resistance and normal stress resistance,but reduce the toughness in the Ni–Mn–Cu–Ti alloy.And the ductility of the Co–Cu co-doping alloy is inferior to that of the Ni–Mn–Cu–Ti and Ni–Co–Mn–Ti alloys.The electronic density of states was studied to reveal the essence of the mechanical and magnetic properties.展开更多
Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li–S batteries.Our results demonstrate that Fe ...Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li–S batteries.Our results demonstrate that Fe CoN8@Gra not only possesses moderate adsorption energies towards Li2Snspecies,but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode.Moreover,the metallic property of the diatomic catalysts can be well maintained after Li2Snadsorption,which could help the sulfur cathode to maintain high conductivity during the whole charge–discharge process.Given these exceptional properties,it is expected that Fe CoN8@Gra could be a promising diatomic catalyst for Li–S batteries and afford insights for further development of advanced Li–S batteries.展开更多
The initial micro-galvanic corrosion behavior of Mg-30wt%Ca alloy only containing Mg_(2)Ca andα-Mg was studied by immersion testing in a 0.9%Na Cl solution at 37°C.The quasi-in situ SEM and TEM results show that...The initial micro-galvanic corrosion behavior of Mg-30wt%Ca alloy only containing Mg_(2)Ca andα-Mg was studied by immersion testing in a 0.9%Na Cl solution at 37°C.The quasi-in situ SEM and TEM results show that Mg_(2)Ca corroded easier thanα-Mg,indicating that Mg_(2)Ca acted as an anode.The work function(Φ)for Mg_(2)Ca calculated by first-principles is significantly lower compared to that forα-Mg.The Volta potential measured by a scanning Kelvin probe force microscope reveals that the Mg_(2)Ca had a relatively low Volta potential(ψ)value.The lowerΦandψvalues for Mg_(2)Ca indicate a lower electrochemical nobility,which is consistent with the experimental phenomenon.展开更多
Garnet-type Li_(7)La_(3)Zr_(2)O_(12)(LLZO) is a promising solid-state electrolyte for Li-ion batteries,but Li-dendrite's formation greatly limits the applications.In this paper,we systematically investigate the st...Garnet-type Li_(7)La_(3)Zr_(2)O_(12)(LLZO) is a promising solid-state electrolyte for Li-ion batteries,but Li-dendrite's formation greatly limits the applications.In this paper,we systematically investigate the stability,electronic properties,and Li-ion mobility of the LLZO surface by the ifrst-principles calculations.We consider the(110) and(001) slab structures with different terminations in the t-and c-LLZO.Our results indicate that both(110) and(001) surfaces prefer to form Li-rich termination due to their low surface energies for either t-or c-LLZO.Moreover,with the decrease of Li contents the stability of Li-rich surfaces is improved initially and degrades later.Unfortunately,the localized surface states at the Fermi level can induce the formation of metallic Li on the Li-rich surfaces.In comparison,Li/La-termination has a relatively low metallic Li formation tendency due to its rather low diffusion barrier.In fact,Li-ion can spontaneously migrate along path II(Li3→Li2) on the Li/La-T(001) surface.In contrast,it is more difficult for Li-ion diffusion on the Li-T(001) surface,which has a minimum diffusion barrier of 0.50 eV.Interestingly,the minimum diffusion barrier decreases to 0.34 eV when removing four Li-ions from the Li-T(001) surface.Thus,our study suggests that by varying Li contents,the stability and Li-ion diffusion barrier of LLZO surfaces can be altered favorably.These advantages can inhibit the formation of metallic Li on the LLZO surfaces.展开更多
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% im...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.展开更多
We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projec...We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.展开更多
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-ST...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.展开更多
As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this r...As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is summarized.Specifically,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical calculations.The applications of these materials as electrodes are then featured for various SCs.Finally,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.展开更多
A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method ha...A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.展开更多
Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheet...Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs.展开更多
The financial aspects of large-scale engineering construction projects profoundly influence their success.Strengthening cost control and establishing a scientific financial evaluation system can enhance the project’s...The financial aspects of large-scale engineering construction projects profoundly influence their success.Strengthening cost control and establishing a scientific financial evaluation system can enhance the project’s economic benefits,minimize unnecessary costs,and provide decision-makers with a robust financial foundation.Additionally,implementing an effective cash flow control mechanism and conducting a comprehensive assessment of potential project risks can ensure financial stability and mitigate the risk of fund shortages.Developing a practical and feasible fundraising plan,along with stringent fund management practices,can prevent fund wastage and optimize fund utilization efficiency.These measures not only facilitate smooth project progression and improve project management efficiency but also enhance the project’s economic and social outcomes.展开更多
Electronic structure and elastic properties of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The calculate...Electronic structure and elastic properties of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The calculated lattice parameters were in good agreement with the experimental and literature values.The calculated heats of formation and cohesive energies shown that MgCu_(2)has the strongest alloying ability and structural stability.The elastic constants of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were calculated,the bulk moduli,shear moduli,Young's moduli and Poisson's ratio were derived.The calculated results shown that MgCu_(2),Mg_(2)Ca and MgZn_(2)are all ductile phases.Among the three phases,MgCu_(2)has the strongest stiffness and the plasticity of MgZn_(2)phase is the best.The density of states(DOS),Mulliken electron occupation number and charge density difference of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were discussed to analyze the mechanism of structural stability and mechanical properties.展开更多
The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density func- tional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal struc...The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density func- tional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. The electronic density of states (DOS) is calculated and analyzed. The metallic behavior for the compound is confirmed and the value of DOS at Fermi level is 4.2 states per unit cell per eV. Technologically important optical parameters (e.g., dielectric function, refractive index, absorption coefficient, photo conductivity, reflectivity, and loss function) are calculated for the first time. The study of dielectric constant (ε1) indicates the Drude-like behavior. The absorption and conductivity spectra suggest that the compound is metallic. The reflectance spectrum shows that this compound has the potential to be used as a solar reflector. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient of Mo2Ga2C MAX phase are derived from the quasi-harmonic Debye model with phononic effect also for the first time. Analysis of Tc expression using available parameter values (DOS, Debye temperature, atomic mass, etc.) suggests that the compound is less likely to be superconductor.展开更多
The physical characters and electrochemical properties of various phases in a Sn-Zn electrode, such as formation energy, plateau potential, specific capacity, as well as volume expansion, were calculated by the first-...The physical characters and electrochemical properties of various phases in a Sn-Zn electrode, such as formation energy, plateau potential, specific capacity, as well as volume expansion, were calculated by the first-principles plane-wave pseudo-potential method based on the den- sity functional theory. Sn-Zn films were also deposited on copper foils by an electroless plating technique. The actual composition and chemical characters were explored by scanning electron microscopy (SEM), X-ray diffraction (XRD), plasma atomic emission spectrometry (ICP), and constant current charge/discharge measurements (CC). The results show that separation phases with tin and zinc including a small quantity of Cu6Sn5 phase were obtained, the initial lithium insertion capacity of the Sn-Zn film was 661 mAh/g, and obvious potential pla- teaus of about 0.4 V and 0.7 V were displayed, which is in accordance with the results of theoretical calculations. The capacity of the Sn-Zn film decreased seriously with the increase of cycle number.展开更多
Using first-principles calculations, we systematically study the dissociations of 02 molecules on different ultrathin Pb(lll) films. According to our previous work revealing the molecular adsorption precursor states...Using first-principles calculations, we systematically study the dissociations of 02 molecules on different ultrathin Pb(lll) films. According to our previous work revealing the molecular adsorption precursor states for O2, we further explore why there are two nearly degenerate adsorption states on Pb(lll) ultrathin films, but no precursor adsorption states existing at all on Mg(0001) and Al(lll) surfaces. The reason is concluded to be the different surface electronic structures. For the O2 dissociation, we consider both the reaction channels from gas-like and molecularly adsorbed O2 molecules. We find that the energy barrier for O2 dissociation from the molecular adsorption precursor states is always smaller than that from O2 gas. The most energetically favorable dissociation process is found to be the same on different Pb(lll) fihns, and the energy barriers are found to be influenced by the quantum size effects of Pb(lll) films.展开更多
First-principles calculations were performed to investigate the mechanical properties of ZnO nanowires and to study the doping and size effects. A series of strains were applied to ZnO nanowires in the axial direction...First-principles calculations were performed to investigate the mechanical properties of ZnO nanowires and to study the doping and size effects. A series of strains were applied to ZnO nanowires in the axial direction and the elastic moduli of ZnO nanowires were obtained from the energy versus strain curves. Pure and Mn-doped ZnO nanowires with three different diameters (1.14, 1.43, and 1.74 nm) were studied. It is found that the elastic moduli of the ZnO nanowires are 146.5, 146.6, and 143.9 GPa, respectively, which are slightly larger than that of the bulk (140.1 GPa), and they increase as the diameter decreases. The elastic moduli of the Mn-doped ZnO nanowires are 137.6, 141.8, and 141.0 GPa, which are slightly lower than those of the undoped ones by 6.1%, 3.3%, and 2.0%, respectively. The mechanisms of doping and size effect were discussed in terms of chemical bonding and geometry considerations.展开更多
Theoretical investigation of the phase equilibria of the Fe-Ni alloy has been performed by combining the FLAPW total energy calculations and the Cluster Variation Method through the Cluster Expansion Method. The calcu...Theoretical investigation of the phase equilibria of the Fe-Ni alloy has been performed by combining the FLAPW total energy calculations and the Cluster Variation Method through the Cluster Expansion Method. The calculations have proved the stabilization of the LIE phase at 1:3 stoichiometry, which is in agreement with the experimental result, and predicted the existence of L1 0 as a stable phase below 550 K; this L1 0 phase has been missing in the conventional phase diagram. The calculations are extended to the Fe-rich region that is characterized by a wide range phase separation and has drawn considerable attention because of the intriguing Invar property associated with a Fe concentration of 65%. To reveal the origin of the phase separation, a P-V curve in an entire concentration range is derived by the second derivative of free energy functional of the disordered phase with respect to the volume. The calculation confirmed that the phase separation is caused by the breakdown of the mechanical-stability criterion. The newly calculated phase separation line combined with the L1 0 and L12Eorder-disordered phase boundaries provides phase equilibria in the wider concentration range of the system. Furthermore, a coefficient of thermal expansion (CTE) is attempted by incorporating the thermal vibration effect through harmonic approximation of the Debye-Gruneisen model. The Invar behavior has been reproduced, and the origin of this anomalous volume change has been discussed.展开更多
Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective (2VCu+ Incu) CulnGaSe2/CdS interfaces theoretically, espec...Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective (2VCu+ Incu) CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of (2VCu+ InCu) interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the (2VCu+InCu) interface the interface states near the Fermi level in CulnGaSe2 and CdS band gap regions are mainly composed of interracial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CulnGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.展开更多
To clarify the effect of pressure on a(TaNb)0.67(HfZrTi)0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure,we used first-principles calculations to theoretically investigate th...To clarify the effect of pressure on a(TaNb)0.67(HfZrTi)0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure,we used first-principles calculations to theoretically investigate the structural,elastic,and electronic properties of this alloy at different pressures.The results show that the calculated equilibrium lattice parameters are consistent with the experimental results,and that the normalized structural parameters of lattice constants and volume decrease whereas the total enthalpy differenceΔE and elastic constants increase with increasing pressure.The(TaNb)0.67(HfZrTi)0.33 alloy exhibits mechanical stability at high pressures lower than 400 GPa.At high pressure,the bulk modulus B shows larger values than the shear modulus G,and the alloy exhibits an obvious anisotropic feature at pressures ranging from 30 to 70 GPa.Our analysis of the electronic structures reveals that the atomic orbitals are occupied by the electrons change due to the compression of the crystal lattices under the effect of high pressure,which results in a decrease in the total density of states and a wider electron energy level.This factor is favorable for zero resistance.展开更多
Heterostructures(HSs)have attracted significant attention because of their interlayer van der Waals interactions.The electronic structures and optical properties of stacked GaN-MoS2 HSs under strain have been explored...Heterostructures(HSs)have attracted significant attention because of their interlayer van der Waals interactions.The electronic structures and optical properties of stacked GaN-MoS2 HSs under strain have been explored in this work using density functional theory.The results indicate that the direct band gap(1.95 e V)of the Ga N-MoS2 HS is lower than the individual band gaps of both the GaN layer(3.48 e V)and the MoS2 layer(2.03 eV)based on HSE06 hybrid functional calculations.Specifically,the GaN-MoS2 HS is a typical type-II band HS semiconductor that provides an effective approach to enhance the charge separation efficiency for improved photocatalytic degradation activity and water splitting efficiency.Under tensile or compressive strain,the direct band gap of the GaN-MoS2 HS undergoes redshifts.Additionally,the GaN-MoS2 HS maintains its direct band gap semiconductor behavior even when the tensile or compressive strain reaches 5%or-5%.Therefore,the results reported above can be used to expand the application of Ga N-MoS2 HSs to photovoltaic cells and photocatalysts.展开更多
基金financially supported by the National Natural Science Foundation of China(No.51771044)the Natural Science Foundation of Hebei Province(No.E2019501061)+3 种基金the Performance subsidy fund for Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province(No.22567627H)the Fundamental Research Funds for the Central Universities(No.N2223025)the State Key Lab of Advanced Metals and Materials(No.2022-Z02)Programme of Introducing Talents of Discipline Innovation to Universities 2.0(the 111 Project of China 2.0,No.BP0719037)。
文摘The martensitic transformation,mechanical,and magnetic properties of the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) (x=0.125,0.25,0.375,0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5)[(x=0.125,y=0.125,0.25,0.375,0.5) and (x=0.125,0.25,0.375,y=0.625)]alloys were systematically studied by the first-principles calculations.For the formation energy,the martensite is smaller than the austenite,the Ni–(Co)–Mn–Cu–Ti alloys studied in this work can undergo martensitic transformation.The austenite and non-modulated (NM) martensite always present antiferromagnetic state in the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) (y<0.625) alloys.When y=0.625 in the Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) series,the austenite presents ferromagnetic state while the NM martensite shows antiferromagnetic state.Cu doping can decrease the thermal hysteresis and anisotropy of the Ni–(Co)–Mn–Ti alloy.Increasing Mn and decreasing Ti content can improve the shear resistance and normal stress resistance,but reduce the toughness in the Ni–Mn–Cu–Ti alloy.And the ductility of the Co–Cu co-doping alloy is inferior to that of the Ni–Mn–Cu–Ti and Ni–Co–Mn–Ti alloys.The electronic density of states was studied to reveal the essence of the mechanical and magnetic properties.
基金the National Natural Science Foundation of China(Grant Nos.51972140 and 51903164)the Fund from Science and Technology Department of Jilin Province,China(Grant No.20200201069JC).
文摘Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li–S batteries.Our results demonstrate that Fe CoN8@Gra not only possesses moderate adsorption energies towards Li2Snspecies,but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode.Moreover,the metallic property of the diatomic catalysts can be well maintained after Li2Snadsorption,which could help the sulfur cathode to maintain high conductivity during the whole charge–discharge process.Given these exceptional properties,it is expected that Fe CoN8@Gra could be a promising diatomic catalyst for Li–S batteries and afford insights for further development of advanced Li–S batteries.
基金funded by the National Key Research and Development Program of China(No.2017YFB0702504)
文摘The initial micro-galvanic corrosion behavior of Mg-30wt%Ca alloy only containing Mg_(2)Ca andα-Mg was studied by immersion testing in a 0.9%Na Cl solution at 37°C.The quasi-in situ SEM and TEM results show that Mg_(2)Ca corroded easier thanα-Mg,indicating that Mg_(2)Ca acted as an anode.The work function(Φ)for Mg_(2)Ca calculated by first-principles is significantly lower compared to that forα-Mg.The Volta potential measured by a scanning Kelvin probe force microscope reveals that the Mg_(2)Ca had a relatively low Volta potential(ψ)value.The lowerΦandψvalues for Mg_(2)Ca indicate a lower electrochemical nobility,which is consistent with the experimental phenomenon.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 12064015 and 12064014)。
文摘Garnet-type Li_(7)La_(3)Zr_(2)O_(12)(LLZO) is a promising solid-state electrolyte for Li-ion batteries,but Li-dendrite's formation greatly limits the applications.In this paper,we systematically investigate the stability,electronic properties,and Li-ion mobility of the LLZO surface by the ifrst-principles calculations.We consider the(110) and(001) slab structures with different terminations in the t-and c-LLZO.Our results indicate that both(110) and(001) surfaces prefer to form Li-rich termination due to their low surface energies for either t-or c-LLZO.Moreover,with the decrease of Li contents the stability of Li-rich surfaces is improved initially and degrades later.Unfortunately,the localized surface states at the Fermi level can induce the formation of metallic Li on the Li-rich surfaces.In comparison,Li/La-termination has a relatively low metallic Li formation tendency due to its rather low diffusion barrier.In fact,Li-ion can spontaneously migrate along path II(Li3→Li2) on the Li/La-T(001) surface.In contrast,it is more difficult for Li-ion diffusion on the Li-T(001) surface,which has a minimum diffusion barrier of 0.50 eV.Interestingly,the minimum diffusion barrier decreases to 0.34 eV when removing four Li-ions from the Li-T(001) surface.Thus,our study suggests that by varying Li contents,the stability and Li-ion diffusion barrier of LLZO surfaces can be altered favorably.These advantages can inhibit the formation of metallic Li on the LLZO surfaces.
文摘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.
基金financial support from the National Natural Science Foundation of China (Grant No. 12227901)the financial support from the National Natural Science Foundation of China (Grant Nos. 11974263 and 12174291)。
文摘We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.
基金financially supported by the National Natural Science Foundation of China(Grant No.51825101)the National Key Research and Development Program of China(Grant No.2016YFB0701201)。
文摘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.
基金financial support from the National Natural Science Foundation of China(21676036)the Natural Science Foundation of Chongqing(CSTB2023NSCQ-MSX0580)the Graduate Research and Innovation Foundation of Chongqing(CYS-20040)。
文摘As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is summarized.Specifically,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical calculations.The applications of these materials as electrodes are then featured for various SCs.Finally,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.
基金supported by the Natural Science Foundation of China under Grant U22A20214 and Grant 51837010。
文摘A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.
基金supported by the Research Funds of Institute of Zhejiang University-Quzhou(IZQ2023RCZX032)the Natural Science Foundation of Guangdong Province(2022A1515010185)+1 种基金the Fundamental Research Funds for the Central Universities(FRF-TP-20-005A3)partially supported by the Special Funds for Postdoctoral Research at Tsinghua University(100415017)。
文摘Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs.
文摘The financial aspects of large-scale engineering construction projects profoundly influence their success.Strengthening cost control and establishing a scientific financial evaluation system can enhance the project’s economic benefits,minimize unnecessary costs,and provide decision-makers with a robust financial foundation.Additionally,implementing an effective cash flow control mechanism and conducting a comprehensive assessment of potential project risks can ensure financial stability and mitigate the risk of fund shortages.Developing a practical and feasible fundraising plan,along with stringent fund management practices,can prevent fund wastage and optimize fund utilization efficiency.These measures not only facilitate smooth project progression and improve project management efficiency but also enhance the project’s economic and social outcomes.
基金This work is supported by National Key Technology Research and Development Program of Ministry of Science and Technology of China(2011BAE22B00)Program for Liaoning Innovative Research Team in University.
文摘Electronic structure and elastic properties of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The calculated lattice parameters were in good agreement with the experimental and literature values.The calculated heats of formation and cohesive energies shown that MgCu_(2)has the strongest alloying ability and structural stability.The elastic constants of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were calculated,the bulk moduli,shear moduli,Young's moduli and Poisson's ratio were derived.The calculated results shown that MgCu_(2),Mg_(2)Ca and MgZn_(2)are all ductile phases.Among the three phases,MgCu_(2)has the strongest stiffness and the plasticity of MgZn_(2)phase is the best.The density of states(DOS),Mulliken electron occupation number and charge density difference of MgCu_(2),Mg_(2)Ca and MgZn_(2)phases were discussed to analyze the mechanism of structural stability and mechanical properties.
文摘The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density func- tional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. The electronic density of states (DOS) is calculated and analyzed. The metallic behavior for the compound is confirmed and the value of DOS at Fermi level is 4.2 states per unit cell per eV. Technologically important optical parameters (e.g., dielectric function, refractive index, absorption coefficient, photo conductivity, reflectivity, and loss function) are calculated for the first time. The study of dielectric constant (ε1) indicates the Drude-like behavior. The absorption and conductivity spectra suggest that the compound is metallic. The reflectance spectrum shows that this compound has the potential to be used as a solar reflector. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient of Mo2Ga2C MAX phase are derived from the quasi-harmonic Debye model with phononic effect also for the first time. Analysis of Tc expression using available parameter values (DOS, Debye temperature, atomic mass, etc.) suggests that the compound is less likely to be superconductor.
基金supported by the National Nature Science Foundation of China (No. 50771046)the Foundation from Department of Education of Guangdong Province (No. C10179)
文摘The physical characters and electrochemical properties of various phases in a Sn-Zn electrode, such as formation energy, plateau potential, specific capacity, as well as volume expansion, were calculated by the first-principles plane-wave pseudo-potential method based on the den- sity functional theory. Sn-Zn films were also deposited on copper foils by an electroless plating technique. The actual composition and chemical characters were explored by scanning electron microscopy (SEM), X-ray diffraction (XRD), plasma atomic emission spectrometry (ICP), and constant current charge/discharge measurements (CC). The results show that separation phases with tin and zinc including a small quantity of Cu6Sn5 phase were obtained, the initial lithium insertion capacity of the Sn-Zn film was 661 mAh/g, and obvious potential pla- teaus of about 0.4 V and 0.7 V were displayed, which is in accordance with the results of theoretical calculations. The capacity of the Sn-Zn film decreased seriously with the increase of cycle number.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.90921003,10904004 and 60776063)the Fundamental Research Funds for the Central Universities,China(Grant No.JD1109)
文摘Using first-principles calculations, we systematically study the dissociations of 02 molecules on different ultrathin Pb(lll) films. According to our previous work revealing the molecular adsorption precursor states for O2, we further explore why there are two nearly degenerate adsorption states on Pb(lll) ultrathin films, but no precursor adsorption states existing at all on Mg(0001) and Al(lll) surfaces. The reason is concluded to be the different surface electronic structures. For the O2 dissociation, we consider both the reaction channels from gas-like and molecularly adsorbed O2 molecules. We find that the energy barrier for O2 dissociation from the molecular adsorption precursor states is always smaller than that from O2 gas. The most energetically favorable dissociation process is found to be the same on different Pb(lll) fihns, and the energy barriers are found to be influenced by the quantum size effects of Pb(lll) films.
基金financially supported by the National Basic Research Priorities Program of China (No.2007CB936201)the Major Projectof International Cooperation and Exchanges (No.2006DFB51000)the National Natural Science Foundation of China (Nos.50972009 and50972011)
文摘First-principles calculations were performed to investigate the mechanical properties of ZnO nanowires and to study the doping and size effects. A series of strains were applied to ZnO nanowires in the axial direction and the elastic moduli of ZnO nanowires were obtained from the energy versus strain curves. Pure and Mn-doped ZnO nanowires with three different diameters (1.14, 1.43, and 1.74 nm) were studied. It is found that the elastic moduli of the ZnO nanowires are 146.5, 146.6, and 143.9 GPa, respectively, which are slightly larger than that of the bulk (140.1 GPa), and they increase as the diameter decreases. The elastic moduli of the Mn-doped ZnO nanowires are 137.6, 141.8, and 141.0 GPa, which are slightly lower than those of the undoped ones by 6.1%, 3.3%, and 2.0%, respectively. The mechanisms of doping and size effect were discussed in terms of chemical bonding and geometry considerations.
文摘Theoretical investigation of the phase equilibria of the Fe-Ni alloy has been performed by combining the FLAPW total energy calculations and the Cluster Variation Method through the Cluster Expansion Method. The calculations have proved the stabilization of the LIE phase at 1:3 stoichiometry, which is in agreement with the experimental result, and predicted the existence of L1 0 as a stable phase below 550 K; this L1 0 phase has been missing in the conventional phase diagram. The calculations are extended to the Fe-rich region that is characterized by a wide range phase separation and has drawn considerable attention because of the intriguing Invar property associated with a Fe concentration of 65%. To reveal the origin of the phase separation, a P-V curve in an entire concentration range is derived by the second derivative of free energy functional of the disordered phase with respect to the volume. The calculation confirmed that the phase separation is caused by the breakdown of the mechanical-stability criterion. The newly calculated phase separation line combined with the L1 0 and L12Eorder-disordered phase boundaries provides phase equilibria in the wider concentration range of the system. Furthermore, a coefficient of thermal expansion (CTE) is attempted by incorporating the thermal vibration effect through harmonic approximation of the Debye-Gruneisen model. The Invar behavior has been reproduced, and the origin of this anomalous volume change has been discussed.
基金supported by the National Natural Science Foundation of China(Grant Nos.11364025 and 11164014)the Gansu Science and Technology PillarProgram,China(Grant No.1204GKCA057)
文摘Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective (2VCu+ Incu) CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of (2VCu+ InCu) interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the (2VCu+InCu) interface the interface states near the Fermi level in CulnGaSe2 and CdS band gap regions are mainly composed of interracial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CulnGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.
基金the National Natural Science Foundation of China(No.51701128)the Scientific Research Project of Education Department of Liaoning Province,China(No.JYT19037).
文摘To clarify the effect of pressure on a(TaNb)0.67(HfZrTi)0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure,we used first-principles calculations to theoretically investigate the structural,elastic,and electronic properties of this alloy at different pressures.The results show that the calculated equilibrium lattice parameters are consistent with the experimental results,and that the normalized structural parameters of lattice constants and volume decrease whereas the total enthalpy differenceΔE and elastic constants increase with increasing pressure.The(TaNb)0.67(HfZrTi)0.33 alloy exhibits mechanical stability at high pressures lower than 400 GPa.At high pressure,the bulk modulus B shows larger values than the shear modulus G,and the alloy exhibits an obvious anisotropic feature at pressures ranging from 30 to 70 GPa.Our analysis of the electronic structures reveals that the atomic orbitals are occupied by the electrons change due to the compression of the crystal lattices under the effect of high pressure,which results in a decrease in the total density of states and a wider electron energy level.This factor is favorable for zero resistance.
基金Project supported by the National Natural Science Foundation of China(Grant No.11864011)the Hubei Provincial Natural Science Foundation of China(Grant No.2018CFB390)the Doctoral Fund Project of Hubei Minzu University,China(Grant No.MY2017B015)
文摘Heterostructures(HSs)have attracted significant attention because of their interlayer van der Waals interactions.The electronic structures and optical properties of stacked GaN-MoS2 HSs under strain have been explored in this work using density functional theory.The results indicate that the direct band gap(1.95 e V)of the Ga N-MoS2 HS is lower than the individual band gaps of both the GaN layer(3.48 e V)and the MoS2 layer(2.03 eV)based on HSE06 hybrid functional calculations.Specifically,the GaN-MoS2 HS is a typical type-II band HS semiconductor that provides an effective approach to enhance the charge separation efficiency for improved photocatalytic degradation activity and water splitting efficiency.Under tensile or compressive strain,the direct band gap of the GaN-MoS2 HS undergoes redshifts.Additionally,the GaN-MoS2 HS maintains its direct band gap semiconductor behavior even when the tensile or compressive strain reaches 5%or-5%.Therefore,the results reported above can be used to expand the application of Ga N-MoS2 HSs to photovoltaic cells and photocatalysts.