Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semi...Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semiconductors.Endeavors to address these challenges are highly desired.In this study,we conducted a comprehensive exploration of the potential 2D transition metal dinitrides(TMN_(2)s,TM=all the 3d,4d and 5d transition metals)with hexagonal(h-)and trigonal(t-)phases through systematic first-principles calculations.Among all h-TMN_(2)s and t-TMN_(2)s structures,we identified 8 TMN_(2)s that exhibit dynamical and thermal stability at room temperature.Of these,the h-TiN_(2),h-ZrN_(2)and h-HfN_(2)arefound to be semiconductors,and their direct bang gap,calculated at the HSE06 level,are 1.48,1.96 and 2.64 eV,respectively.The electron and hole mobility(μ_(e)andμ_(h))of these three structures exceed 1×10^(4)and1×10^(3)cm^(2)·V^(-1)·s^(-1),respectively.Especially,theμeof h-TiN_(2)amounts to 2.5×10^(4)cm^(2)·V^(-1)·s^(-1),and theμhof h-ZrN_(2)reaches to 7.7×10^(3)cm^(2)·V^(-1)·s^(-1).Importantly,unlike the MoS_(2)system,h-TMN_(2)forms Ohm contacts with both transition metals(e.g.,Cu)and 2D metals(e.g.,graphene),with tunneling possibilities exceeding 50%in the Cu system.These outstanding intrinsic semiconductor properties and contact characteristics exhibited by h-TMN_(2)highlight the immense potential of transition metal dinitrides in driving the advancement of next-generation information devices.Our findings significantly broaden the range of 2D materials and provide valuable insights for the development of high-eficiency 2D information devices.展开更多
Ag/Al_(2)O_(3) powders are highly effective catalytic materials utilized in the epoxidation of ethylene to produce ethylene oxide.One of the critical challenges in this catalytic process is the stability of nano-sized...Ag/Al_(2)O_(3) powders are highly effective catalytic materials utilized in the epoxidation of ethylene to produce ethylene oxide.One of the critical challenges in this catalytic process is the stability of nano-sized Ag particles,especially during high-temperature catalysis.However,this issue can be effectively addressed through in-situ reaction synthesis.To gain a deeper understanding of the underlying mechanisms,the phase transformation process and the thermodynamic mechanism of the oxidation reaction in the Ag/Al_(2)O_(3) system have been investigated using firstprinciples thermodynamic calculations in conjunction with traditional thermodynamic data.These calculations,whose accuracy has been verified,provide valuable insights into the behavior of Ag and Al under different conditions.The results indicate that,during AgAl solid-solution oxidation,Ag-containing Al preferentially forms the stable intermediate phase Ag2Al instead of undergoing direct oxidation;this pathway becomes thermodynamically more favorable at higher Ag concentrations.With increasing temperature,Ag2Al is further oxidized to yield Ag and Al_(2)O_(3).It is also found that above 237℃,Ag2O and AgAlO2 become unstable.The overall reaction pathway is solid solution→Ag2Al→Ag+Al_(2)O_(3).This comprehensive study provides a robust theoretical calculation basis for the development and optimization of in-situ reaction-synthesized Ag/Al_(2)O_(3) powder composite materials,which have significant potential for practical applications in catalysis.展开更多
Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are chall...Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions.In this work,we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations.The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities,such as the Stark shift parameter.It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates.The results could be useful for developing quantum computing architectures based on shallow donors in Si.展开更多
To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that th...To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that the MgO addition decreased the reduction swelling index(RSI)and reduction degree of pellets in both CO and H_(2)atmospheres.During the stepwise reduction process of Fe2O3→Fe3O4→FeO,the reduction behaviour of pellets in CO and H_(2)was similar,while the reduction rate of pellets in H_(2)atmosphere was almost twice as high as that in CO atmosphere.During the stepwise reduction process of FeO→Fe,the RSI of pellets showed a logarithmic increase in CO atmosphere and a linear decrease in H_(2)atmosphere.As investigated by first-principles calculations,C and Fe mainly formed chemical bonds,and the CO reduction process released energy,promoting the formation of iron whiskers.However,H and Fe produced weak physical adsorption,and the H_(2)reduction process was endothermic,inhibiting the generation of iron whiskers.With Mg2+doping in FexO,the nucleation region of iron whiskers expanded in CO reduction process,and the morphology of iron whiskers transformed from“slender”to“stocky,”reducing RSI of the pellets.展开更多
The effects of pressure on the structural stability,elasticity,electronic properties,and thermodynamic properties of Al,Al_(3)Cu,Al_(2)Cu,Al_(4)Cu_(9),AlCu_(3),and Cu were investigated using first-principles calculati...The effects of pressure on the structural stability,elasticity,electronic properties,and thermodynamic properties of Al,Al_(3)Cu,Al_(2)Cu,Al_(4)Cu_(9),AlCu_(3),and Cu were investigated using first-principles calculations.The experimental results indicate that the calculated equilibrium lattice constant,elastic constant,and elastic modulus agree with both theoretical and experimental data at 0 GPa.The Young's modulus,bulk modulus,and shear modulus increase with increasing pressure.The influence of pressure on mechanical properties is explained from a chemical bond perspective.By employing the quasi-harmonic approximation model of phonon calculation,the temperature and pressure dependence of thermodynamic parameters in the range of 0 to 800 K and 0 to 100 GPa are determined.The findings demonstrate that the thermal capacity and coefficient of thermal expansion increase with increasing temperature and decrease with increasing pressure.This study provides fundamental data and support for experimental investigations and further theoretical research on the properties of aluminum-copper intermetallic compounds.展开更多
Magnets exhibiting the Kitaev interaction,a bond-dependent magnetic interaction in honeycomb lattices,are generally regarded as promising candidates for hosting novel phenomena like quantum spin liquid states.However,...Magnets exhibiting the Kitaev interaction,a bond-dependent magnetic interaction in honeycomb lattices,are generally regarded as promising candidates for hosting novel phenomena like quantum spin liquid states.However,realizing such magnets remains a significant challenge.Recently,some studies have suggested honeycomb magnets A_(3)Ni_(2)XO_(6)(A=Li,Na;X=Bi,Sb)with a high spin S=1 could serve as potential candidates for realizing strong Kitaev interactions.In this work,we systematically investigate their magnetic properties,with a particular emphasis on their Kitaev interactions,using first-principles calculations and Monte Carlo simulations.Our results indicate that all A_(3)Ni_(2)XO_(6)compounds are zigzag antiferromagnets,and their magnetic moments almost tend to be out of plane.We find that their dominant magnetic interactions are the nearest-neighbor ferromagnetic and third-nearest-neighbor antiferromagnetic Heisenberg interactions,while their Kitaev interactions are extremely weak.By analyzing their electronic structures and the mechanism of generating their magnetic interactions,we reveal that either artificially tuning spin-orbit coupling or applying strain cannot produce sufficient spin-orbit entangled states to realize the intriguing Kitaev interactions.Our work advances the understanding of the magnetism in A_(3)Ni_(2)XO_(6)compounds and provides insights for further exploration of Kitaev physics in honeycomb magnets.展开更多
We have investigated the phase stability,magnetic properties,and martensitic transformation thermodynamics/kinetics of the Ni_(24-x)Mn_(18+x+y)Sn_(6-y)(x,y=0,1,2)system by combining the first-principles calculations a...We have investigated the phase stability,magnetic properties,and martensitic transformation thermodynamics/kinetics of the Ni_(24-x)Mn_(18+x+y)Sn_(6-y)(x,y=0,1,2)system by combining the first-principles calculations and experiments.The calculation results show that the optimized lattice parameters are consistent with the experimental data.Respectively,we obtain the relation equation for the austenite formation energy(E_(form-A))and Mn content(X_(Mn)):E_(form-A)=507.358X_(Mn)-274.126,as well as for the six-layer modulated(6M)martensite formation energy(E_(form-6M))and Ni content(X_(Ni)):E_(form-6M)=-728.484X_(Ni)+264.374.The ternary phase diagram of the total magnetic moment was established.The excess Mn will reduce the total magnetic moment of 6M(Mag6M)and non-modulated(NM)(MagNM)martensites,with the following equations relating the total magnetic moment and Mn content:Mag_(6M)=-15.905X_(Mn)+7.902and Mag_(NM)=-14.781X_(Mn)+7.411,while the effect on austenite is complex.The variation of total magnetic moment is mainly dominated by the Mn atomic magnetic moment.The 3d electrons of Mn_(Sn)(Mn at Sn sublattice)play an important role in magnetic properties from the perspective of the electronic density of states.Based on the thermodynamics of martensitic transformation,the alloys will likely undergo austenite?6M?NM transformation sequence.Combining the thermodynamic and kinetic results,the martensitic transformation temperature decreases with x increasing and increases with y increasing.These results are expected to provide reference for predicting the phase stability and magnetic properties of NiMn-Sn alloys.展开更多
In the present work,a new Mg-Bi based alloy is developed by the addition of Zn and Ca in equiva-lent atom fraction with Bi.Mg-Bi and Mg-Bi-Zn-Ca alloys were prepared by extrusion at a ram speed of 20 mm/s.Room tempera...In the present work,a new Mg-Bi based alloy is developed by the addition of Zn and Ca in equiva-lent atom fraction with Bi.Mg-Bi and Mg-Bi-Zn-Ca alloys were prepared by extrusion at a ram speed of 20 mm/s.Room temperature mechanical properties and creep behaviors at 423 K were investigated.The results show that Zn and Ca co-addition shows little influence on average grain size and texture in-tensity but changes the dispersive Mg_(3)Bi_(2)into Mg_(2)Bi_(2)Ca particles in different sizes and a lower density.Twinning is largely activated during room-temperature deformation.Consequently,a slightly decreased proof strength but tripled elongation is shown at room temperature.Unexpectedly,large enhancement in creep resistance is detected after the co-alloying of Zn and Ca and the minimum creep rate is reduced by 10 to 20 times in the BZX621 alloy.Stress exponent n=4-5 indicates that the creep is a dislocation-climb controlled type.Post-mortem characterization on microstructure shows slip of dislocationc+aare also largely found in B6 as well as BZX621 alloy and cross-slip is detected more severe in B6 alloy.Dynamic segregation and precipitation are also seen in both alloys.Bi-clusters are seen dispersive across the grains in B6 and so did the PFZs that could undermine creep resistance at the grain boundaries.By contrast,Zn-rich needle-like precipitates are developed at most“ends”ofc+adislocations,which would hinder the further dislocation motions and thus improve the creep resistance.First-principles cal-culations were adopted and the results show that the thermal stability and thermomechanical properties of Mg_(2)Bi_(2)Ca are much better than that of Mg_(3)Bi_(2).Stacking faults energy is lowered down with the co-addition of Ca and Zn,which could inhibit the rate of dislocation climb and cross-slip.As a result,the im-proved creep resistance is obtained in the Mg-Bi-Zn-Ca alloys.Microstructural and controlling mechanism changes by thermal activation result in the unexpected enhancement in creep resistance with decreased room-temperature proof strength after co-addition.These findings could contribute to the development and optimization of creep-resistant Mg alloys in the future.展开更多
Magnesium alloys have large reserves and good strength,attracting a lot of attention.Herein,the thermodynamic,elastic constants,and electronic properties of the Mg-Y-Zn ternary compounds were calculated;among them,MgY...Magnesium alloys have large reserves and good strength,attracting a lot of attention.Herein,the thermodynamic,elastic constants,and electronic properties of the Mg-Y-Zn ternary compounds were calculated;among them,MgYZn_(2) belongs to the cubic structure,MgYZn,Mg_(3)Y_(2)Zn_(4),and Mg_(14)YZn-1 belong to the hexagonal structure,Mg_(6)YZn-1,Mg_(6)YZn-2,MgY_(2)Zn,and Mg_(14)YZn-2 possess the orthorhombic structure,and Mg_(3)Y_(2)Zn_(3) is trigonal structure.The calculated cohesive energies of the results show that all compounds are thermodynamically stable.Moreover,the MgYZn_(2) compound exhibits the highest modulus of 76.84 MPa,and the Mg_(3)Y_(2)Zn_(3) has the biggest hardness of 6.6 GPa.In addition,the Mg_(6)YZn-2 has the strongest elastic anisotropic with A^(U) of 6.14 and A_(G) of 0.38,respectively.According to the population analysis,the Mg-Y covalent bond is due to the biggest bond population.The shortest weighted average bond length indicates that MgYZn_(2) has better elastic properties.Furthermore,the calculated limiting thermal conductivity results show that Mg_(14)YZn-2 has better thermal conductivity with maximum values of 0.94 W·m^(−1)·K^(−1) and 0.74 W·m^(−1)·K^(−1) for Clarke’s and Cahill’s models.展开更多
In this work,Mg(0001)/AlB_(2)(0001)interfaces with various terminations and stacking orders were constructed,and the atomic and electronic structures and adhesion work(Wad)of the interface were investigated using the ...In this work,Mg(0001)/AlB_(2)(0001)interfaces with various terminations and stacking orders were constructed,and the atomic and electronic structures and adhesion work(Wad)of the interface were investigated using the first-principles calculations.Notably,during the geometry optimization process,the B-mid-top(B-MT)Mg(0001)/AlB_(2)(0001)interface exhibits the most significant interface changes and manifests the least stability.Horizontal movement of Mg atoms in the first layer of the Mg surface slab,along the normal direction,results in a structure akin to the structurally optimized hexagonal close-packed(HCP)interface.The B-HCP interface demonstrates the highest stability,the largest ideal Wad,and the smallest interface distance.The interface enhances the binding strength of the Mg-side sub-interface,but diminishes the binding strength of the AlB_(2)-side sub-interface.Furthermore,Mg atoms can form metallic/covalent mixed bonds with Al atoms on the Al-terminal AlB_(2) surface and form ionic bonds with B atoms on the B-terminal AlB_(2) surface.Mg(0001)/AlB_(2)(0001)interface has good bonding properties.This research provides strong theoretical support for an in-depth understanding of Mg/AlB_(2) interface characteristics.展开更多
Reducing the exploration of multi-principal element alloy space is a key challenge to design high-performance U-based high-entropy alloy(UHEA).Here,the best combination of multi-principal element can be efficiently ac...Reducing the exploration of multi-principal element alloy space is a key challenge to design high-performance U-based high-entropy alloy(UHEA).Here,the best combination of multi-principal element can be efficiently acquired because proposed alloying strategy and screening criteria can substantially reduce the space of alloy and thus accelerate alloy design,rather than enormous random combinations through a trial-and-error approach.To choose the best seed alloy and suitable dopants,the screening criteria include small anisotropy,high specific modulus,high dynamical stability,and high ductility.We therefore find a shortcut to design UHEA from typical binary(UTi and UNb)to ternary(UTiNb),qua-ternary(UTiNbTa),and quinary(UTiNbTaFe).Finally,we find a best bcc senary UHEA(UTiNbTaFeMo),which has highest hardness and yield strength,while maintains good ductility among all the candidates.Compared to overestimation from empirical strength-hardness relationship,improved strength prediction can be achieved using a parameter-free theory considering volume mismatch and temperature effect on yield strength.This finding indicates that larger volume mismatch corresponds to higher yield strength,agreeing with the available measurements.Moreover,the dynamical stability and mechanical properties of candidates are greatly enhanced with increasing the number of multi-principal element,indicating the feasibility and effectiveness of adopted alloying strategy.The increasing of multi-principal element cor-responds to the increasing valence electron concentration(VEC).Alternatively,the mechanical properties significantly improve as increasing VEC,agreeing with measurements for other various bcc HEAs.This work can speed up research and development of advanced UHEA by greatly reducing the space of alloy composition.展开更多
Recent technical progress in the industry has led to an urgent requirement on new materials with enhanced multi-properties.To meet this multi-property requirement,the materials consisting of three and more elements ha...Recent technical progress in the industry has led to an urgent requirement on new materials with enhanced multi-properties.To meet this multi-property requirement,the materials consisting of three and more elements have attracted increasing attention.However,facing to the nearly unknown huge multi-component materials system,the traditional trial and error method cannot provide sufficient data efficiently.Therefore,an efficient material innovation strategy is significant.The first-principles calculation based on the density functional theory is a powerful tool for both the accurate prediction of material properties and the identification of its underlying thermodynamics and dynamics.At the same time,the advances of computational methods and computer calculation abilities that are orders of magnitude faster than before make the high throughput first-principles calculations popular.At present,the simulation-assisted material design has become a main branch in the material research field and a great many successes have been made.In this article,the advances of the high throughput first-principles calculations are reviewed to show the achievements of the first-principles calculations and guide the future directions of its applications in ceramics.展开更多
Herein,the effects of 33 alloying elements on the elastic properties and solid solution strengthening(SSS)of a-Ti alloys were systematically studied via first-principles calculations based on a dilute solid solution.A...Herein,the effects of 33 alloying elements on the elastic properties and solid solution strengthening(SSS)of a-Ti alloys were systematically studied via first-principles calculations based on a dilute solid solution.All alloying elements in these calculations were thermodynamically favorable,which indicated that these elements could be dissolved inα-Ti alloys.Ti_(35)Os had the highest elastic modulus as compared to those of other dilute Tibased solid solutions.Au,Co,and Pt were found to be promising candidates for improving the ductilities ofα-Ti solid solution alloys.Solid solution strengthening was analyzed using Cottrell's and Labush's models.Based on the solid solubility,Ir,Rh,Ni,and Pt were found to possess the best solid solution hardening effects in the following order:Ir>Rh>Ni>Pt.The bonding state between Ti and the impurity atom was visually characterized owing to the difference between their charge densities.By integrating the calculations of mean bond length and mean population,the results showed that Ti-Os had the largest mean population and degree of delocalization of the electron cloud around the solute atom,implying ionic characteristics of Os and Ti.Furthermore,after analyzing the alloying elements of each group,we found thatⅧ-group elements(Ru,Rh,Pd,Os,Ir,Pt)had good potentials for improving the comprehensive mechanical properties of Ti alloys.展开更多
Effects of pressure on lattice parameters, electronic, thermodynamic and mechanical properties of the fully ordered Ti_(2)AlNb orthorhombic phase were studied using first-principles calculations based on density funct...Effects of pressure on lattice parameters, electronic, thermodynamic and mechanical properties of the fully ordered Ti_(2)AlNb orthorhombic phase were studied using first-principles calculations based on density functional theory(DFT). The bonding nature for ordering orthorhombic Ti_(2)AlNb was revealed quantitatively through the electronic structure analyzing. The external pressures play limited roles in the elastic anisotropy of the alloy due to the outstanding dynamical and mechanical stabilities under pressure. However, the shear modulus of O phase manifests anisotropic, where {010} shear planes are the easiest planes to cleave among the principal planes under all pressures.The heat capacities, volume expansions and thermal expansion coefficients were calculated using the quasi-harmonic approximation model based on the phonon dispersion curves. Meanwhile, the bulk modulus, Young’s modulus,shear modulus and the hardness are promptly enhanced under pressure. The predicted results give hints to design Ti_(2)AlNb-based alloy as high-pressure applications.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
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
In this work,the effects of Co doping on the magnetostructural coupling transformation of Ni_(50-x)Co_(x)Mn_(50-y)Ti_(y)(x=0-15,y=12.5-15)Heusler alloys were systematically investigated through the first-princi-ples c...In this work,the effects of Co doping on the magnetostructural coupling transformation of Ni_(50-x)Co_(x)Mn_(50-y)Ti_(y)(x=0-15,y=12.5-15)Heusler alloys were systematically investigated through the first-princi-ples calculations and experimental verification.The cal-culation result indicates that the doped Co atoms prefer to occupy the Ni sublattice.The Co atoms tend to flock together in terms of the lowest energy principle.Since the formation energy of the austenite is higher than that of the martensite,the alloys will undergo martensitic transfor-mation for the Ni_(50-x)Co_(x)Mn_(37.5)Ti_(12.5)alloys(x=0-12.5).The magnetostructural coupling point of Ni_(50-x)Co_(x)Mn_(37.5)Ti_(12.5)alloys is predicted in the vicinity of x=11-12.Based on the computational composition Ni_(37.5)Co_(12.5)Mn_(37.5)Ti_(12.5),the Ni_(36)Co_(14)Mn_(36)Ti_(14)alloy with magnetostructural coupling near room temperature was experimentally developed by simultaneously increasing the Ti and Co contents.The largest magnetization change(ΔM)and magnetic entropy changes(ΔS_(m))obtained under magnetic field of 5 T for the martensitic transformation in the Ni_(36)Co_(14)Mn_(36)Ti_(14) alloy are about 87.6 A·m^(2)·kg^(-1)and 21 J·kg^(-1)·K^(-1),respectively.The fracture strength and strain for non-textured polycrystalline Ni_(36)Co_(14)Mn_(36)Ti_(14)alloy reach 953 MPa and 12.3%,respectively.The results show that the alloy not only possesses a large magne-tocaloric effect but also has excellent mechanical proper-ties.In addition,the 6 M modulated martensite is evidenced in the Ni-Co-Mn-Ti alloys via transmission electron microscopy technique.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 the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.I...Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.展开更多
The recently discovered tetragonal, monoclinie and orthorhombic polymorphs of M3N4 （M=C, Si, Sn） are in- vestigated by using first-principles calculations. A set of anisotropic elastic quantities, i.e., the bulk and...The recently discovered tetragonal, monoclinie and orthorhombic polymorphs of M3N4 （M=C, Si, Sn） are in- vestigated by using first-principles calculations. A set of anisotropic elastic quantities, i.e., the bulk and shear moduli, Young＇s modulus, Poisson ratio, H/G ratio and rickets hardness of M3N4 （M=C, Si, Sn） are predicted. The quasi-harmonic Debye model, assuming that the solids are isotopic, may lead to large errors for the non-cubic crystals. The thermal effects are obtained by the traditional quasi-harmonic approach. The dependences of heat capacity, thermal expansion coefficient and Debye temperature on temperature and pressure are systematically discussed in the pressure range of 0 IOGPa and in the temperature range of 0-1100 K. More importantly, o- C3N4 is a negative thermal expansion material. Our results may have important consequences in shaping the understanding of the fundamental properties of these binary nitrides.展开更多
基金financially supported by the National Natural Science Foundation of China(No.52171141)the Fund of Natural Science Special(Special Post)Research Foundation of Guizhou University(No.2023-032)the Fund of Research Foundation of Guizhou University(No.2024-33)
文摘Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semiconductors.Endeavors to address these challenges are highly desired.In this study,we conducted a comprehensive exploration of the potential 2D transition metal dinitrides(TMN_(2)s,TM=all the 3d,4d and 5d transition metals)with hexagonal(h-)and trigonal(t-)phases through systematic first-principles calculations.Among all h-TMN_(2)s and t-TMN_(2)s structures,we identified 8 TMN_(2)s that exhibit dynamical and thermal stability at room temperature.Of these,the h-TiN_(2),h-ZrN_(2)and h-HfN_(2)arefound to be semiconductors,and their direct bang gap,calculated at the HSE06 level,are 1.48,1.96 and 2.64 eV,respectively.The electron and hole mobility(μ_(e)andμ_(h))of these three structures exceed 1×10^(4)and1×10^(3)cm^(2)·V^(-1)·s^(-1),respectively.Especially,theμeof h-TiN_(2)amounts to 2.5×10^(4)cm^(2)·V^(-1)·s^(-1),and theμhof h-ZrN_(2)reaches to 7.7×10^(3)cm^(2)·V^(-1)·s^(-1).Importantly,unlike the MoS_(2)system,h-TMN_(2)forms Ohm contacts with both transition metals(e.g.,Cu)and 2D metals(e.g.,graphene),with tunneling possibilities exceeding 50%in the Cu system.These outstanding intrinsic semiconductor properties and contact characteristics exhibited by h-TMN_(2)highlight the immense potential of transition metal dinitrides in driving the advancement of next-generation information devices.Our findings significantly broaden the range of 2D materials and provide valuable insights for the development of high-eficiency 2D information devices.
基金sponsored by Major Science and Technology Project of the Yunnan Provincial Department of Science and Technology(202502AB080011)Yunnan Province Industrial High-Tech Project(202403AA080015)Special Science and Technology Research Project of Yunnan Province for the South Asia and Southeast Asia Innovation Center(202403AP140006).
文摘Ag/Al_(2)O_(3) powders are highly effective catalytic materials utilized in the epoxidation of ethylene to produce ethylene oxide.One of the critical challenges in this catalytic process is the stability of nano-sized Ag particles,especially during high-temperature catalysis.However,this issue can be effectively addressed through in-situ reaction synthesis.To gain a deeper understanding of the underlying mechanisms,the phase transformation process and the thermodynamic mechanism of the oxidation reaction in the Ag/Al_(2)O_(3) system have been investigated using firstprinciples thermodynamic calculations in conjunction with traditional thermodynamic data.These calculations,whose accuracy has been verified,provide valuable insights into the behavior of Ag and Al under different conditions.The results indicate that,during AgAl solid-solution oxidation,Ag-containing Al preferentially forms the stable intermediate phase Ag2Al instead of undergoing direct oxidation;this pathway becomes thermodynamically more favorable at higher Ag concentrations.With increasing temperature,Ag2Al is further oxidized to yield Ag and Al_(2)O_(3).It is also found that above 237℃,Ag2O and AgAlO2 become unstable.The overall reaction pathway is solid solution→Ag2Al→Ag+Al_(2)O_(3).This comprehensive study provides a robust theoretical calculation basis for the development and optimization of in-situ reaction-synthesized Ag/Al_(2)O_(3) powder composite materials,which have significant potential for practical applications in catalysis.
基金supported by the National Natural Science Foun-dation of China(Grant Nos.12393831 and 12088101).
文摘Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions.In this work,we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations.The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities,such as the Stark shift parameter.It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates.The results could be useful for developing quantum computing architectures based on shallow donors in Si.
基金support from the National Natural Science Foundation of China(52174290).
文摘To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that the MgO addition decreased the reduction swelling index(RSI)and reduction degree of pellets in both CO and H_(2)atmospheres.During the stepwise reduction process of Fe2O3→Fe3O4→FeO,the reduction behaviour of pellets in CO and H_(2)was similar,while the reduction rate of pellets in H_(2)atmosphere was almost twice as high as that in CO atmosphere.During the stepwise reduction process of FeO→Fe,the RSI of pellets showed a logarithmic increase in CO atmosphere and a linear decrease in H_(2)atmosphere.As investigated by first-principles calculations,C and Fe mainly formed chemical bonds,and the CO reduction process released energy,promoting the formation of iron whiskers.However,H and Fe produced weak physical adsorption,and the H_(2)reduction process was endothermic,inhibiting the generation of iron whiskers.With Mg2+doping in FexO,the nucleation region of iron whiskers expanded in CO reduction process,and the morphology of iron whiskers transformed from“slender”to“stocky,”reducing RSI of the pellets.
基金Funded by the National Key R&D Program of China(No.2021YFB3802300)the Foundation of National Key Laboratory of Shock Wave and Detonation Physics(No.JCKYS2022212004)the National Natural Science Foundation of China(No.52171045),and the Joint Fund(No.8091B022108)。
文摘The effects of pressure on the structural stability,elasticity,electronic properties,and thermodynamic properties of Al,Al_(3)Cu,Al_(2)Cu,Al_(4)Cu_(9),AlCu_(3),and Cu were investigated using first-principles calculations.The experimental results indicate that the calculated equilibrium lattice constant,elastic constant,and elastic modulus agree with both theoretical and experimental data at 0 GPa.The Young's modulus,bulk modulus,and shear modulus increase with increasing pressure.The influence of pressure on mechanical properties is explained from a chemical bond perspective.By employing the quasi-harmonic approximation model of phonon calculation,the temperature and pressure dependence of thermodynamic parameters in the range of 0 to 800 K and 0 to 100 GPa are determined.The findings demonstrate that the thermal capacity and coefficient of thermal expansion increase with increasing temperature and decrease with increasing pressure.This study provides fundamental data and support for experimental investigations and further theoretical research on the properties of aluminum-copper intermetallic compounds.
基金supported by the National Key R&D Program of China(Grant Nos.2024-YFA1408303 and 2022YFA1403301)the National Natural Sciences Foundation of China(Grant Nos.12474247 and 92165204)+1 种基金support from Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices(Grant No.2022B1212010008)Research Center for Magnetoelectric Physicsof Guangdong Province(Grant No.2024B0303390001).
文摘Magnets exhibiting the Kitaev interaction,a bond-dependent magnetic interaction in honeycomb lattices,are generally regarded as promising candidates for hosting novel phenomena like quantum spin liquid states.However,realizing such magnets remains a significant challenge.Recently,some studies have suggested honeycomb magnets A_(3)Ni_(2)XO_(6)(A=Li,Na;X=Bi,Sb)with a high spin S=1 could serve as potential candidates for realizing strong Kitaev interactions.In this work,we systematically investigate their magnetic properties,with a particular emphasis on their Kitaev interactions,using first-principles calculations and Monte Carlo simulations.Our results indicate that all A_(3)Ni_(2)XO_(6)compounds are zigzag antiferromagnets,and their magnetic moments almost tend to be out of plane.We find that their dominant magnetic interactions are the nearest-neighbor ferromagnetic and third-nearest-neighbor antiferromagnetic Heisenberg interactions,while their Kitaev interactions are extremely weak.By analyzing their electronic structures and the mechanism of generating their magnetic interactions,we reveal that either artificially tuning spin-orbit coupling or applying strain cannot produce sufficient spin-orbit entangled states to realize the intriguing Kitaev interactions.Our work advances the understanding of the magnetism in A_(3)Ni_(2)XO_(6)compounds and provides insights for further exploration of Kitaev physics in honeycomb magnets.
基金financially supported by the National Natural Science Foundation of China(No.51771044)the Natural Science Foundation of Hebei Province(No.E2019501061)+5 种基金the Performance Subsidy Fund for Key Laboratory of Dielectric and Electrolyte Functional Material Hebei(No.22567627H)the Fundamental Research Funds for the Central Universities(No.N2223025)2023 Hebei Provincial doctoral candidate Innovation Ability training funding project(CXZZBS2023165)the Programme of Introducing Talents of Discipline Innovation to Universities 2.0(No.BP0719037)the support of the Shanxi Supercomputing Center of China,the calculations for this work were performed on TianHe-2supported by the China Scholarship Council(CSC)。
文摘We have investigated the phase stability,magnetic properties,and martensitic transformation thermodynamics/kinetics of the Ni_(24-x)Mn_(18+x+y)Sn_(6-y)(x,y=0,1,2)system by combining the first-principles calculations and experiments.The calculation results show that the optimized lattice parameters are consistent with the experimental data.Respectively,we obtain the relation equation for the austenite formation energy(E_(form-A))and Mn content(X_(Mn)):E_(form-A)=507.358X_(Mn)-274.126,as well as for the six-layer modulated(6M)martensite formation energy(E_(form-6M))and Ni content(X_(Ni)):E_(form-6M)=-728.484X_(Ni)+264.374.The ternary phase diagram of the total magnetic moment was established.The excess Mn will reduce the total magnetic moment of 6M(Mag6M)and non-modulated(NM)(MagNM)martensites,with the following equations relating the total magnetic moment and Mn content:Mag_(6M)=-15.905X_(Mn)+7.902and Mag_(NM)=-14.781X_(Mn)+7.411,while the effect on austenite is complex.The variation of total magnetic moment is mainly dominated by the Mn atomic magnetic moment.The 3d electrons of Mn_(Sn)(Mn at Sn sublattice)play an important role in magnetic properties from the perspective of the electronic density of states.Based on the thermodynamics of martensitic transformation,the alloys will likely undergo austenite?6M?NM transformation sequence.Combining the thermodynamic and kinetic results,the martensitic transformation temperature decreases with x increasing and increases with y increasing.These results are expected to provide reference for predicting the phase stability and magnetic properties of NiMn-Sn alloys.
基金supported by the National Key R&D Program of China(No.2021YFB3701100)the Joint Funds of the National Natural Science Foundation of China(No.U22A20187)+4 种基金the Science and Technology Innovation Program of Hunan Province(Nos.2023RC3268,2021JC0005 and 2020RC4013)the Science Fund of State Key Laboratory of Advanced Design and Manu-facturing Technology for Vehicle(No.32117009)the Projects“Development of lightweight high-performance Mg alloys profiles manufacturing technologies”and“Research and development of room-temperature bendable Mg alloy thin sheets manufactur-ing technology”from QingHai Salt Lake Industry Co.,Ltd.(Nos.2022-Z-0810000000-21-ZC0609-0001 and 2022-Z-08)the“Technology Innovation 2025”Major Special Project of Ningbo CityThe first-principles calculations work was carried out using software provided by the High Performance Computing Center of Central South University.
文摘In the present work,a new Mg-Bi based alloy is developed by the addition of Zn and Ca in equiva-lent atom fraction with Bi.Mg-Bi and Mg-Bi-Zn-Ca alloys were prepared by extrusion at a ram speed of 20 mm/s.Room temperature mechanical properties and creep behaviors at 423 K were investigated.The results show that Zn and Ca co-addition shows little influence on average grain size and texture in-tensity but changes the dispersive Mg_(3)Bi_(2)into Mg_(2)Bi_(2)Ca particles in different sizes and a lower density.Twinning is largely activated during room-temperature deformation.Consequently,a slightly decreased proof strength but tripled elongation is shown at room temperature.Unexpectedly,large enhancement in creep resistance is detected after the co-alloying of Zn and Ca and the minimum creep rate is reduced by 10 to 20 times in the BZX621 alloy.Stress exponent n=4-5 indicates that the creep is a dislocation-climb controlled type.Post-mortem characterization on microstructure shows slip of dislocationc+aare also largely found in B6 as well as BZX621 alloy and cross-slip is detected more severe in B6 alloy.Dynamic segregation and precipitation are also seen in both alloys.Bi-clusters are seen dispersive across the grains in B6 and so did the PFZs that could undermine creep resistance at the grain boundaries.By contrast,Zn-rich needle-like precipitates are developed at most“ends”ofc+adislocations,which would hinder the further dislocation motions and thus improve the creep resistance.First-principles cal-culations were adopted and the results show that the thermal stability and thermomechanical properties of Mg_(2)Bi_(2)Ca are much better than that of Mg_(3)Bi_(2).Stacking faults energy is lowered down with the co-addition of Ca and Zn,which could inhibit the rate of dislocation climb and cross-slip.As a result,the im-proved creep resistance is obtained in the Mg-Bi-Zn-Ca alloys.Microstructural and controlling mechanism changes by thermal activation result in the unexpected enhancement in creep resistance with decreased room-temperature proof strength after co-addition.These findings could contribute to the development and optimization of creep-resistant Mg alloys in the future.
基金financially supported by the National Key Research and Development Program of China,China(2022YFB3709300)Joint Lab for Electron Microscopy of Chongqing UniversityAnalytical and Testing Center of Chongqing University.
文摘Magnesium alloys have large reserves and good strength,attracting a lot of attention.Herein,the thermodynamic,elastic constants,and electronic properties of the Mg-Y-Zn ternary compounds were calculated;among them,MgYZn_(2) belongs to the cubic structure,MgYZn,Mg_(3)Y_(2)Zn_(4),and Mg_(14)YZn-1 belong to the hexagonal structure,Mg_(6)YZn-1,Mg_(6)YZn-2,MgY_(2)Zn,and Mg_(14)YZn-2 possess the orthorhombic structure,and Mg_(3)Y_(2)Zn_(3) is trigonal structure.The calculated cohesive energies of the results show that all compounds are thermodynamically stable.Moreover,the MgYZn_(2) compound exhibits the highest modulus of 76.84 MPa,and the Mg_(3)Y_(2)Zn_(3) has the biggest hardness of 6.6 GPa.In addition,the Mg_(6)YZn-2 has the strongest elastic anisotropic with A^(U) of 6.14 and A_(G) of 0.38,respectively.According to the population analysis,the Mg-Y covalent bond is due to the biggest bond population.The shortest weighted average bond length indicates that MgYZn_(2) has better elastic properties.Furthermore,the calculated limiting thermal conductivity results show that Mg_(14)YZn-2 has better thermal conductivity with maximum values of 0.94 W·m^(−1)·K^(−1) and 0.74 W·m^(−1)·K^(−1) for Clarke’s and Cahill’s models.
基金supported by the Innovation Team Cultivation Project of Yunnan Province under Grant No.202005AE160016the Key Research&Development Program of Yunnan Province under Grant No.202103AA080017.
文摘In this work,Mg(0001)/AlB_(2)(0001)interfaces with various terminations and stacking orders were constructed,and the atomic and electronic structures and adhesion work(Wad)of the interface were investigated using the first-principles calculations.Notably,during the geometry optimization process,the B-mid-top(B-MT)Mg(0001)/AlB_(2)(0001)interface exhibits the most significant interface changes and manifests the least stability.Horizontal movement of Mg atoms in the first layer of the Mg surface slab,along the normal direction,results in a structure akin to the structurally optimized hexagonal close-packed(HCP)interface.The B-HCP interface demonstrates the highest stability,the largest ideal Wad,and the smallest interface distance.The interface enhances the binding strength of the Mg-side sub-interface,but diminishes the binding strength of the AlB_(2)-side sub-interface.Furthermore,Mg atoms can form metallic/covalent mixed bonds with Al atoms on the Al-terminal AlB_(2) surface and form ionic bonds with B atoms on the B-terminal AlB_(2) surface.Mg(0001)/AlB_(2)(0001)interface has good bonding properties.This research provides strong theoretical support for an in-depth understanding of Mg/AlB_(2) interface characteristics.
基金National Natural Science Foundation of China(No.51871175)111 project 2.0(No.BP0618008).
文摘Reducing the exploration of multi-principal element alloy space is a key challenge to design high-performance U-based high-entropy alloy(UHEA).Here,the best combination of multi-principal element can be efficiently acquired because proposed alloying strategy and screening criteria can substantially reduce the space of alloy and thus accelerate alloy design,rather than enormous random combinations through a trial-and-error approach.To choose the best seed alloy and suitable dopants,the screening criteria include small anisotropy,high specific modulus,high dynamical stability,and high ductility.We therefore find a shortcut to design UHEA from typical binary(UTi and UNb)to ternary(UTiNb),qua-ternary(UTiNbTa),and quinary(UTiNbTaFe).Finally,we find a best bcc senary UHEA(UTiNbTaFeMo),which has highest hardness and yield strength,while maintains good ductility among all the candidates.Compared to overestimation from empirical strength-hardness relationship,improved strength prediction can be achieved using a parameter-free theory considering volume mismatch and temperature effect on yield strength.This finding indicates that larger volume mismatch corresponds to higher yield strength,agreeing with the available measurements.Moreover,the dynamical stability and mechanical properties of candidates are greatly enhanced with increasing the number of multi-principal element,indicating the feasibility and effectiveness of adopted alloying strategy.The increasing of multi-principal element cor-responds to the increasing valence electron concentration(VEC).Alternatively,the mechanical properties significantly improve as increasing VEC,agreeing with measurements for other various bcc HEAs.This work can speed up research and development of advanced UHEA by greatly reducing the space of alloy composition.
基金financially supported by the Natural Science Foundation of Shanghai(No.20ZR1419200)the National Natural Science Foundation of China(No.51972089)the Program for Professor of Special Appointment(Eastern Scholar)by Shanghai Municipal Education Commission(No.TP2015040)。
文摘Recent technical progress in the industry has led to an urgent requirement on new materials with enhanced multi-properties.To meet this multi-property requirement,the materials consisting of three and more elements have attracted increasing attention.However,facing to the nearly unknown huge multi-component materials system,the traditional trial and error method cannot provide sufficient data efficiently.Therefore,an efficient material innovation strategy is significant.The first-principles calculation based on the density functional theory is a powerful tool for both the accurate prediction of material properties and the identification of its underlying thermodynamics and dynamics.At the same time,the advances of computational methods and computer calculation abilities that are orders of magnitude faster than before make the high throughput first-principles calculations popular.At present,the simulation-assisted material design has become a main branch in the material research field and a great many successes have been made.In this article,the advances of the high throughput first-principles calculations are reviewed to show the achievements of the first-principles calculations and guide the future directions of its applications in ceramics.
基金financially supported by the Rare and Precious Metals Material Genetic Engineering Project of Yunnan Province (No.202002AB080001-3)the National Natural Science Foundation of China (No.52001150)
文摘Herein,the effects of 33 alloying elements on the elastic properties and solid solution strengthening(SSS)of a-Ti alloys were systematically studied via first-principles calculations based on a dilute solid solution.All alloying elements in these calculations were thermodynamically favorable,which indicated that these elements could be dissolved inα-Ti alloys.Ti_(35)Os had the highest elastic modulus as compared to those of other dilute Tibased solid solutions.Au,Co,and Pt were found to be promising candidates for improving the ductilities ofα-Ti solid solution alloys.Solid solution strengthening was analyzed using Cottrell's and Labush's models.Based on the solid solubility,Ir,Rh,Ni,and Pt were found to possess the best solid solution hardening effects in the following order:Ir>Rh>Ni>Pt.The bonding state between Ti and the impurity atom was visually characterized owing to the difference between their charge densities.By integrating the calculations of mean bond length and mean population,the results showed that Ti-Os had the largest mean population and degree of delocalization of the electron cloud around the solute atom,implying ionic characteristics of Os and Ti.Furthermore,after analyzing the alloying elements of each group,we found thatⅧ-group elements(Ru,Rh,Pd,Os,Ir,Pt)had good potentials for improving the comprehensive mechanical properties of Ti alloys.
基金financially supported by the National Natural Science Foundation of China (Nos.50971043 and 51171046)the Research Fund for the Doctoral Program of Higher Education of China (No.20133514110006)+1 种基金the Natural Science Foundation of Fujian Province,China (No.2014J01176)the Program for New Century Excellent Talents in University of Fujian Province,China (No.JA10013)。
文摘Effects of pressure on lattice parameters, electronic, thermodynamic and mechanical properties of the fully ordered Ti_(2)AlNb orthorhombic phase were studied using first-principles calculations based on density functional theory(DFT). The bonding nature for ordering orthorhombic Ti_(2)AlNb was revealed quantitatively through the electronic structure analyzing. The external pressures play limited roles in the elastic anisotropy of the alloy due to the outstanding dynamical and mechanical stabilities under pressure. However, the shear modulus of O phase manifests anisotropic, where {010} shear planes are the easiest planes to cleave among the principal planes under all pressures.The heat capacities, volume expansions and thermal expansion coefficients were calculated using the quasi-harmonic approximation model based on the phonon dispersion curves. Meanwhile, the bulk modulus, Young’s modulus,shear modulus and the hardness are promptly enhanced under pressure. The predicted results give hints to design Ti_(2)AlNb-based alloy as high-pressure applications.
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.
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financially supported by the National Natural Science Foundation of China (No.51771044)the Natural Science Foundation of Hebei Province (No.E2019501061)+2 种基金the Fundamental Research Funds for the Central Universities (No. N2023027)Program of Introducing Talents of Discipline Innovation to Universities 2.0 (No.BP0719037)LiaoNing Revitalization Talents Program (No.XLYC1802023)
文摘In this work,the effects of Co doping on the magnetostructural coupling transformation of Ni_(50-x)Co_(x)Mn_(50-y)Ti_(y)(x=0-15,y=12.5-15)Heusler alloys were systematically investigated through the first-princi-ples calculations and experimental verification.The cal-culation result indicates that the doped Co atoms prefer to occupy the Ni sublattice.The Co atoms tend to flock together in terms of the lowest energy principle.Since the formation energy of the austenite is higher than that of the martensite,the alloys will undergo martensitic transfor-mation for the Ni_(50-x)Co_(x)Mn_(37.5)Ti_(12.5)alloys(x=0-12.5).The magnetostructural coupling point of Ni_(50-x)Co_(x)Mn_(37.5)Ti_(12.5)alloys is predicted in the vicinity of x=11-12.Based on the computational composition Ni_(37.5)Co_(12.5)Mn_(37.5)Ti_(12.5),the Ni_(36)Co_(14)Mn_(36)Ti_(14)alloy with magnetostructural coupling near room temperature was experimentally developed by simultaneously increasing the Ti and Co contents.The largest magnetization change(ΔM)and magnetic entropy changes(ΔS_(m))obtained under magnetic field of 5 T for the martensitic transformation in the Ni_(36)Co_(14)Mn_(36)Ti_(14) alloy are about 87.6 A·m^(2)·kg^(-1)and 21 J·kg^(-1)·K^(-1),respectively.The fracture strength and strain for non-textured polycrystalline Ni_(36)Co_(14)Mn_(36)Ti_(14)alloy reach 953 MPa and 12.3%,respectively.The results show that the alloy not only possesses a large magne-tocaloric effect but also has excellent mechanical proper-ties.In addition,the 6 M modulated martensite is evidenced in the Ni-Co-Mn-Ti alloys via transmission electron microscopy technique.
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(61172047) supported by the National Natural Science Foundation of China
文摘Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.
基金Supported by the National Natural Science Foundation of China under Grant Nos 61475132 and 61501392
文摘The recently discovered tetragonal, monoclinie and orthorhombic polymorphs of M3N4 （M=C, Si, Sn） are in- vestigated by using first-principles calculations. A set of anisotropic elastic quantities, i.e., the bulk and shear moduli, Young＇s modulus, Poisson ratio, H/G ratio and rickets hardness of M3N4 （M=C, Si, Sn） are predicted. The quasi-harmonic Debye model, assuming that the solids are isotopic, may lead to large errors for the non-cubic crystals. The thermal effects are obtained by the traditional quasi-harmonic approach. The dependences of heat capacity, thermal expansion coefficient and Debye temperature on temperature and pressure are systematically discussed in the pressure range of 0 IOGPa and in the temperature range of 0-1100 K. More importantly, o- C3N4 is a negative thermal expansion material. Our results may have important consequences in shaping the understanding of the fundamental properties of these binary nitrides.
