The development of materials with excellent microwave absorption(MWA)and electromagnetic interference(EMI)shielding performances has currently received attention.Herein,mesophase pitch-based carbon foam(MPCF)with 3D i...The development of materials with excellent microwave absorption(MWA)and electromagnetic interference(EMI)shielding performances has currently received attention.Herein,mesophase pitch-based carbon foam(MPCF)with 3D interconnected pore structure was prepared through the high pressure pyrolysis of mesophase coal tar pitch.It is found that the 3D interconnected cellular pores of MPCF facilitate multiple reflections of electromagnetic waves,which results in the minimum reflection loss(RLmin)value of MPCF reaches-37.84 dB with the effective absorption bandwidth(EAB)of 5.44 GHz at a thickness of 2.70 mm,and the total average electromagnetic shielding effectiveness(SET)under 3.00 mm thickness achieves 26.52 dB in X-band.Subsequently,MPCF is activated by KOH to obtain activated carbon foam(A-MPCF).The average SETof A-MPCF achieves 103.00 dB for abundant nanopores on the pore cell walls,which leads to a transition from the multiple reflections of electromagnetic waves on the walls to diffuse reflection.Unfortunately,the reflection coefficient(R)of A-MPCF increases from 0.78 to 0.90.To reduce the R value,Fe3O4/A-MPCF was fabricated via the in situ growth of nano Fe3O4on A-MPCF.Consequently,the R value of Fe3O4/A-MPCF was reduced from 0.90 to 0.74,whereas the MWA performance was only slightly decreased.This work proposes a simple strategy for simultaneously adjusting MWA and EMI shielding performances of materials.展开更多
The Ti/SnO2-Sb-Mo electrodes doped with different molar ratios of molybdenum(Mo) were prepared by sol—gel method in order to investigate the effect of Mo on the characterization of Ti/SnO2-Sb—Mo electrodes.X-ray d...The Ti/SnO2-Sb-Mo electrodes doped with different molar ratios of molybdenum(Mo) were prepared by sol—gel method in order to investigate the effect of Mo on the characterization of Ti/SnO2-Sb—Mo electrodes.X-ray diffraction(XRD),field-emission scanning electron microscopy(FE-SEM),energy dispersive spectrometry(EDS),and linear scanning voltammetry(LSV) were used to scrutinize the coating material and the electrochemical activity.The concentration of phenol,the value of total organic carbon(TOC),the mineralization current efficiency(MCE) and the ultraviolet—visible spectroscopy(UV-Vis) spectrum of phenol solution were measured over the electrochemical degradation process of phenol to confirm the phenol degradation characterization of Ti/SnO2-Sb-Mo electrodes.Results showed that the electrode at the Mo content of 1 at.%provided optimal catalytic activity for phenol degradation and the longest life time.The removal percentage of phenol and TOC were 99.62%and82.67%,respectively.The Ti/SnO2-Sb-Mo electrode with 1 at.%of Mo reached maximum MCE of phenol oxidation.The kinetic investigation of phenol and TOC degradation displayed the pseudo-first order reaction model.The Ti/SnO2-Sb-Mo electrode coating with 7 at.%Mo presented the highest oxygen evolution overpotential,indicating the diverse effects for different Mo molar ratio doping.展开更多
This paper stuides the magnetization and quantum fluctuations of an antiferro-antiferromagnetic (AF-AF) doublelayer at zero temperature. It is found that the exchanges and anisotropy constants affect the quantum flu...This paper stuides the magnetization and quantum fluctuations of an antiferro-antiferromagnetic (AF-AF) doublelayer at zero temperature. It is found that the exchanges and anisotropy constants affect the quantum fluctuations of spins. If the anisotropy exists, there will be no acoustic energy branch in the system. The anisotropy constant, antiferromagnetic intralayer and interlayer coupling have important roles in a balance of the quantum competition.展开更多
The influences of Ca and Y additions on the microstructure and corrosion resistance of vacuum die-cast AZ91 alloys were investigated by optical microscope,electron scanning microscope,weight-loss test,and electrochemi...The influences of Ca and Y additions on the microstructure and corrosion resistance of vacuum die-cast AZ91 alloys were investigated by optical microscope,electron scanning microscope,weight-loss test,and electrochemical corrosion experiment.The results indicate that the Ca or Ca and Y additions refined the microstructure and decreased the amount of Mg17Al12 phase on grain boundaries in the alloys.Meanwhile,the addition of Ca and Y led to the formation of network Al2 Ca phase and rod-like Al2 Y phase,improved the corrosion resistance of AZ91 magnesium alloy.Compared with AZ91 alloy,the corrosion rate of AZ91–1.5Ca–1.0Y alloy was decreased to 16.2%,and its corrosion current density was dropped by one order of magnitude after immersion in 3.5 wt% NaCl solution for 24 h.展开更多
The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1_2 structure Al_3Tm and Al_3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion c...The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1_2 structure Al_3Tm and Al_3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al_3Tm and A_3Lu keep their dynamical stabilities in L1_2 structure up to 100 GPa. The elastic properties and Debye temperatures for Al_3Tm and Al_3 Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the threedimensional(3D) curved surface of Young's modulus. The calculated results show that Al_3Tm and Al_3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al_3Tm and Al_3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications.展开更多
The magnetization of ternary metal Prussian blue analogues AlxA21-xB, formed by three different sublattices A1, A2 and B, is studied by using the effective-field theory with self-spin correlations. Effects of the mole...The magnetization of ternary metal Prussian blue analogues AlxA21-xB, formed by three different sublattices A1, A2 and B, is studied by using the effective-field theory with self-spin correlations. Effects of the mole fraction x, the anisotropy and the transverse magnetic field on the magnetization are discussed.展开更多
In extended pressure and temperature ranges, a theoretical study of the isothermal bulk modulus of SiC in B3 structure under high pressure and temperature is carried out by means of first-principles density functional...In extended pressure and temperature ranges, a theoretical study of the isothermal bulk modulus of SiC in B3 structure under high pressure and temperature is carried out by means of first-principles density functional theoretical calculations combined with the quasi-harmonic Debye model. Through the quasi-harmonic Debye model, the isothermal bulk modulus and its first and second pressure derivatives are successfully obtained. The thermodynamics properties of 3C-SiC are investigated in the pressure range of 0-100 GPa and the temperature range of 0-2000 K.展开更多
The molecular-based magnetic materials AFe11 Fe111(C2O4)3 have a honeycomb structure in which FeII(S=2)and FeIH(S=5/2)occupy sites alternately.They can be described as mixed spin-2 and spin-5/2 Ising model with ferrim...The molecular-based magnetic materials AFe11 Fe111(C2O4)3 have a honeycomb structure in which FeII(S=2)and FeIH(S=5/2)occupy sites alternately.They can be described as mixed spin-2 and spin-5/2 Ising model with ferrimagnetic interlayer coupling.The influences of the transverse field on the internal energy and the specific heat of the molecalar-based magnetic system have been studied numerically by using the effective-field theory with self-spin correlations and the differential operator technique.展开更多
First principles calculations were used to explore the structural stability, mechanical properties, and thermodynamic properties of LaT2Al20(T = Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy...First principles calculations were used to explore the structural stability, mechanical properties, and thermodynamic properties of LaT2Al20(T = Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies indicate that LaT2Al20intermetallics exhibit the structural stability. The elastic moduli(B, G, E, and Hv) indicate that these intermetallics possess the better elastic properties than pure Al. The values of Poisson’s ratio v and B/G demonstrate that LaT2Al20intermetallics are all brittle materials. The anisotropy of elasticity and Young’s modulus(three-and two-dimensional figures) indicate that LaT2Al20compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT2Al20intermetallics possess the better thermal physical properties than pure Al at high temperatures.展开更多
First-principles calculations,which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation,have been performed to investigate the structur...First-principles calculations,which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation,have been performed to investigate the structural,lattice dynamical and thermodynamic properties of zinc blende(B3) structure magnesium chalcogenides:MgS,MgSe and MgTe.The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations.We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure.Finally,by the calculations of phonon frequencies,some thermodynamic properties such as the entropy,heat capacity,internal energy,and free energy are also successfully obtained.展开更多
In this work, a novel duplex Ni-P/Ni-Mo-P coating upon the aluminum(Al) substrate was synthesized via an electroless plating, i.e., the binary Ni-P coating as a transition layer and the ternary Ni-Mo-P coating on th...In this work, a novel duplex Ni-P/Ni-Mo-P coating upon the aluminum(Al) substrate was synthesized via an electroless plating, i.e., the binary Ni-P coating as a transition layer and the ternary Ni-Mo-P coating on the top. It was found that the duplex coating was of a high hardness,large elastic modulus,low porosity and excellent corrosion resistance. In addition, experimental results revealed that for a total 20 μm coating thickness, the duplex coating with a 7 μm of the Ni-Mo-P coating exhibited the best corrosion resistance in 0.5 mol/L sulfuric acid solution, which was attributed to its compact structure and low porosity. This duplex Ni-P/Ni-Mo-P coating with a thin ternary Ni-Mo-P layer is expected to solve the problem of low deposition rate of ternary alloy coating and thereby may expand applications of Al and its alloys in the fields of machine manufacture and corrosion environment.展开更多
Using the Monte Carlo method,the compensation temperature and hysteresis loops of a ferrimagnetic mixed spin-3/2 and spin-5/2 Ising-type graphene-like bilayer are investigated induced by different physical parameters ...Using the Monte Carlo method,the compensation temperature and hysteresis loops of a ferrimagnetic mixed spin-3/2 and spin-5/2 Ising-type graphene-like bilayer are investigated induced by different physical parameters such as crystal field,exchange coupling,external magnetic field,and temperature.The variations of magnetization,magnetic susceptibility,specific heat,and internal energy with the change of temperature are discussed.In addition,we also plot the phase diagrams including transition temperature and compensation temperature.Finally,multiple hysteresis loops under certain parameters are given.展开更多
Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials.By means of first-principles calculations,in this paper,we systematically investigate the effect ...Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials.By means of first-principles calculations,in this paper,we systematically investigate the effect of vacancy and oxygen occupation on the elastic properties and brittle-or-ductile behavior on Mo5Si3.Four vacancies(Si-Va1,Si-Va2,Mo-Va1,Mo-Va2)and oxygen occupation models(OMo1,OMo2,O-Si1,O-Si2)are selected for research.It is found that Mo-Va2 vacancy has the stronger structural stability in the ground state in comparison with other vacancies.Besides,the deformation resistance and hardness of the parent Mo5Si3 are weakened due to the introduction of different vacancy defects and oxygen occupation.The ratio of B/G indicates that oxygen atoms occupation and vacancy defects result in brittle-to-ductile transition for Mo5Si3.These vacancies and the oxygen atoms occupation change the localized hybridization between Mo-Si and Mo-Mo atoms.The weaker O-Mo bond is a contributing factor for the excellent ductile behavior in the O-Si2 model for Mo5Si3.展开更多
This paper concentrates on the dynamics of a waterborne pathogen periodic PDE model with environmental pollution.For this model,we derive the basic reproduction number R0and establish a threshold type result on its gl...This paper concentrates on the dynamics of a waterborne pathogen periodic PDE model with environmental pollution.For this model,we derive the basic reproduction number R0and establish a threshold type result on its global dynamics in terms of R0,which predicts the extinction or persistence of diseases.More precisely,the disease-free steady state is globally attractive if R01.Moreover,we carry out some numerical simulations to illustrate the long-term behaviors of solutions and explore the influence of environmental pollution and seasonality on the spread of waterborne diseases.展开更多
The magnetic properties and magnetocaloric effect of an antiferromagnetic/ferromagnetic(AFM/FM)BiFeO3/Co bilayer with mixed-spin(5/2,3/2)have been studied based on Monte Carlo simulation.The magnetization,susceptib...The magnetic properties and magnetocaloric effect of an antiferromagnetic/ferromagnetic(AFM/FM)BiFeO3/Co bilayer with mixed-spin(5/2,3/2)have been studied based on Monte Carlo simulation.The magnetization,susceptibility,and critical temperature are investigated under various exchange couplings and an external magnetic field.In particular,the influence of exchange couplings and an external magnetic field on the magnetic entropy change,adiabatic temperature change,and the relative cooling power(RCP)are studied.The simulation results indicated that the decrease of the exchange coupling and the increase of external magnetic fields can cause an increase of magnetic entropy change,adiabatic temperature change,and RCP.In addition,the hysteresis loops of the system are presented for different exchange couplings and temperatures.展开更多
The successful discovery of borophene has opened a new door for the development of 2D materials.Due to its excellent chemical,electronic and thermal properties,borophene has shown considerable potential in supercapaci...The successful discovery of borophene has opened a new door for the development of 2D materials.Due to its excellent chemical,electronic and thermal properties,borophene has shown considerable potential in supercapacitors,hydrogen storage and batteries.In this paper,the thermodynamic characteristics and magnetocaloric effect of borophene are specifically studied using the Monte Carlo method.We find that there is an opposite impact between the spin quantum number and the crystal field on the magnetization,magnetic susceptibility,specific heat and magnetic entropy of the system.Moreover,increasing the spin quantum number or decreasing the absolute value of the crystal field can improve the relative cooling power,the coercivity(hc),and the remanence(MR)and the area of the loop.展开更多
This work focuses on the ground-state phase diagram,the compensation temperatures and the critical behaviors of a ferrimagnetic graphene-like trilayer induced by crystal fields and exchange couplings.The simulation re...This work focuses on the ground-state phase diagram,the compensation temperatures and the critical behaviors of a ferrimagnetic graphene-like trilayer induced by crystal fields and exchange couplings.The simulation results show that a negative decrease in crystal field or an increase in exchange coupling can increase the critical temperature.More importantly,an M curve with double compensation temperatures can be observed,which is not predicted by the Neel theory.This remarkable compensation phenomenon has potential application value in the field of magnetic recording.展开更多
In recent years,transition metal silicides have become the potential high temperature materials.The ternary silicide has attracted the attention of scientists and researchers.But their inherent brittle behaviors hinde...In recent years,transition metal silicides have become the potential high temperature materials.The ternary silicide has attracted the attention of scientists and researchers.But their inherent brittle behaviors hinder their wide applications.In this work,we use the first-principles method to design four vacancy defects and discuss the effects of vacancy defects on the structural stability,mechanical properties,electronic and thermodynamic properties of hexagonal Cr;BSi;silicide.The data of lattice vibration and thermodynamic parameters indicate that the Cr;BSi;with different atomic vacancies can possess the structural stabilities.The different atomic vacancies change the mechanical properties and induce the Cr;BSi;to implement the brittle-to-ductile transition.The shear deformation resistance and volume deformation resistance of Cr;BSi;are weakened by different vacancy defects.But the brittleness behavior is remarkably improved.The structural stability and brittle-to-ductile transition of Cr;BSi;with different vacancies are explored by the electronic structures.Moreover,the thermal parameters indicate that the Cr;BSi;with vacancies exhibit different thermodynamic properties with temperature rising.展开更多
The H+NaF reaction is investigated at the quantum state-resolved level using the time-dependent wavepacket method based on a set of accurate diabatic potential energy surfaces.Oscillatory structures in the total react...The H+NaF reaction is investigated at the quantum state-resolved level using the time-dependent wavepacket method based on a set of accurate diabatic potential energy surfaces.Oscillatory structures in the total reaction probability indicate the presence of the short-lived intermediate complex.展开更多
Using an effective field theory with correlations, magnetic properties of an octahedral chain described by a mixed spin Ising model are investigated. Unique phenomena such as multiple hysteresis loops, saturation magn...Using an effective field theory with correlations, magnetic properties of an octahedral chain described by a mixed spin Ising model are investigated. Unique phenomena such as multiple hysteresis loops, saturation magnetization, and reverse flip of the magnetization plateaus occur when certain typical parameters are applied. These results may be helpful to further investigate the magnetic properties of one-dimensional systems and could potentially be utilized in the design of spin devices.展开更多
基金Supported by the National Natural Science Foundation of China(22378181).
摘要The development of materials with excellent microwave absorption(MWA)and electromagnetic interference(EMI)shielding performances has currently received attention.Herein,mesophase pitch-based carbon foam(MPCF)with 3D interconnected pore structure was prepared through the high pressure pyrolysis of mesophase coal tar pitch.It is found that the 3D interconnected cellular pores of MPCF facilitate multiple reflections of electromagnetic waves,which results in the minimum reflection loss(RLmin)value of MPCF reaches-37.84 dB with the effective absorption bandwidth(EAB)of 5.44 GHz at a thickness of 2.70 mm,and the total average electromagnetic shielding effectiveness(SET)under 3.00 mm thickness achieves 26.52 dB in X-band.Subsequently,MPCF is activated by KOH to obtain activated carbon foam(A-MPCF).The average SETof A-MPCF achieves 103.00 dB for abundant nanopores on the pore cell walls,which leads to a transition from the multiple reflections of electromagnetic waves on the walls to diffuse reflection.Unfortunately,the reflection coefficient(R)of A-MPCF increases from 0.78 to 0.90.To reduce the R value,Fe3O4/A-MPCF was fabricated via the in situ growth of nano Fe3O4on A-MPCF.Consequently,the R value of Fe3O4/A-MPCF was reduced from 0.90 to 0.74,whereas the MWA performance was only slightly decreased.This work proposes a simple strategy for simultaneously adjusting MWA and EMI shielding performances of materials.
基金financial support from the China Environmental Protection Foundation,Geping Green ActionLiaoning Environmental Research and Education Fund "123 Project"(Grant No.CEPF2012-123-2-10)
摘要The Ti/SnO2-Sb-Mo electrodes doped with different molar ratios of molybdenum(Mo) were prepared by sol—gel method in order to investigate the effect of Mo on the characterization of Ti/SnO2-Sb—Mo electrodes.X-ray diffraction(XRD),field-emission scanning electron microscopy(FE-SEM),energy dispersive spectrometry(EDS),and linear scanning voltammetry(LSV) were used to scrutinize the coating material and the electrochemical activity.The concentration of phenol,the value of total organic carbon(TOC),the mineralization current efficiency(MCE) and the ultraviolet—visible spectroscopy(UV-Vis) spectrum of phenol solution were measured over the electrochemical degradation process of phenol to confirm the phenol degradation characterization of Ti/SnO2-Sb-Mo electrodes.Results showed that the electrode at the Mo content of 1 at.%provided optimal catalytic activity for phenol degradation and the longest life time.The removal percentage of phenol and TOC were 99.62%and82.67%,respectively.The Ti/SnO2-Sb-Mo electrode with 1 at.%of Mo reached maximum MCE of phenol oxidation.The kinetic investigation of phenol and TOC degradation displayed the pseudo-first order reaction model.The Ti/SnO2-Sb-Mo electrode coating with 7 at.%Mo presented the highest oxygen evolution overpotential,indicating the diverse effects for different Mo molar ratio doping.
基金supported by the Natural Science Foundation of the Educational Department of Liaoning Province,China (Grant Nos20060638 and 2008533)
摘要This paper stuides the magnetization and quantum fluctuations of an antiferro-antiferromagnetic (AF-AF) doublelayer at zero temperature. It is found that the exchanges and anisotropy constants affect the quantum fluctuations of spins. If the anisotropy exists, there will be no acoustic energy branch in the system. The anisotropy constant, antiferromagnetic intralayer and interlayer coupling have important roles in a balance of the quantum competition.
摘要The influences of Ca and Y additions on the microstructure and corrosion resistance of vacuum die-cast AZ91 alloys were investigated by optical microscope,electron scanning microscope,weight-loss test,and electrochemical corrosion experiment.The results indicate that the Ca or Ca and Y additions refined the microstructure and decreased the amount of Mg17Al12 phase on grain boundaries in the alloys.Meanwhile,the addition of Ca and Y led to the formation of network Al2 Ca phase and rod-like Al2 Y phase,improved the corrosion resistance of AZ91 magnesium alloy.Compared with AZ91 alloy,the corrosion rate of AZ91–1.5Ca–1.0Y alloy was decreased to 16.2%,and its corrosion current density was dropped by one order of magnitude after immersion in 3.5 wt% NaCl solution for 24 h.
基金Project supported by the Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University,China(Grant No.LT2014004)the Program for the Young Teacher Cultivation Fund of Shenyang University of Technology,China(Grant No.005612)
摘要The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1_2 structure Al_3Tm and Al_3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al_3Tm and A_3Lu keep their dynamical stabilities in L1_2 structure up to 100 GPa. The elastic properties and Debye temperatures for Al_3Tm and Al_3 Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the threedimensional(3D) curved surface of Young's modulus. The calculated results show that Al_3Tm and Al_3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al_3Tm and Al_3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications.
基金Project supported by the Open Project of Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University,China(Grant No.LZUMMM2010010)the Scientific Foundation of the Educational Department of Liaoning Province,China(Grant No.L2010390)+3 种基金the Natural Science Foundation of Liaoning Province,China(Grant No.20102171)the Scientific Technology Plan of Shenyang,China(Grant No.F10-205-1-33)the Excellent Talents Program of the University of Liaoning Province,China(Grant No.LR201031)the Hong Kong Polytechnic University through the University Research Grant,China(Grant No.A-PA8W)
摘要The magnetization of ternary metal Prussian blue analogues AlxA21-xB, formed by three different sublattices A1, A2 and B, is studied by using the effective-field theory with self-spin correlations. Effects of the mole fraction x, the anisotropy and the transverse magnetic field on the magnetization are discussed.
基金Supported by the National Natural Science Foundation of China under Grant No 201203077.
摘要In extended pressure and temperature ranges, a theoretical study of the isothermal bulk modulus of SiC in B3 structure under high pressure and temperature is carried out by means of first-principles density functional theoretical calculations combined with the quasi-harmonic Debye model. Through the quasi-harmonic Debye model, the isothermal bulk modulus and its first and second pressure derivatives are successfully obtained. The thermodynamics properties of 3C-SiC are investigated in the pressure range of 0-100 GPa and the temperature range of 0-2000 K.
基金Supported by the Natural Science Foundation of Liaoning Province under Grant No.20041021the Scientific Foundation of the Educational Department of Liaoning Province under Grant Nos.20060638 and 2008533
摘要The molecular-based magnetic materials AFe11 Fe111(C2O4)3 have a honeycomb structure in which FeII(S=2)and FeIH(S=5/2)occupy sites alternately.They can be described as mixed spin-2 and spin-5/2 Ising model with ferrimagnetic interlayer coupling.The influences of the transverse field on the internal energy and the specific heat of the molecalar-based magnetic system have been studied numerically by using the effective-field theory with self-spin correlations and the differential operator technique.
基金Project supported by the Program for Ph.D Start-up Fund of Liaoning Province of China(Grant No.201601161)
摘要First principles calculations were used to explore the structural stability, mechanical properties, and thermodynamic properties of LaT2Al20(T = Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies indicate that LaT2Al20intermetallics exhibit the structural stability. The elastic moduli(B, G, E, and Hv) indicate that these intermetallics possess the better elastic properties than pure Al. The values of Poisson’s ratio v and B/G demonstrate that LaT2Al20intermetallics are all brittle materials. The anisotropy of elasticity and Young’s modulus(three-and two-dimensional figures) indicate that LaT2Al20compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT2Al20intermetallics possess the better thermal physical properties than pure Al at high temperatures.
基金Supported by Education Department Foundation of Liaoning Province of China under Grant Nos. 201064145,2010397Education Science Foundation of Liaoning of China under Grant No. 201102166
摘要First-principles calculations,which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation,have been performed to investigate the structural,lattice dynamical and thermodynamic properties of zinc blende(B3) structure magnesium chalcogenides:MgS,MgSe and MgTe.The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations.We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure.Finally,by the calculations of phonon frequencies,some thermodynamic properties such as the entropy,heat capacity,internal energy,and free energy are also successfully obtained.
基金supported financially by the National Natural Science Foundation of China (No.11174227)the National R&D Infrastructure and Facility Development Program of China (No.2005DKA10400)+1 种基金the Scientific Research Project of Liaoning Province Department of Education (No.L2010396)the Chinese Universities Scientific Fund
摘要In this work, a novel duplex Ni-P/Ni-Mo-P coating upon the aluminum(Al) substrate was synthesized via an electroless plating, i.e., the binary Ni-P coating as a transition layer and the ternary Ni-Mo-P coating on the top. It was found that the duplex coating was of a high hardness,large elastic modulus,low porosity and excellent corrosion resistance. In addition, experimental results revealed that for a total 20 μm coating thickness, the duplex coating with a 7 μm of the Ni-Mo-P coating exhibited the best corrosion resistance in 0.5 mol/L sulfuric acid solution, which was attributed to its compact structure and low porosity. This duplex Ni-P/Ni-Mo-P coating with a thin ternary Ni-Mo-P layer is expected to solve the problem of low deposition rate of ternary alloy coating and thereby may expand applications of Al and its alloys in the fields of machine manufacture and corrosion environment.
基金funded by the Project of Liaoning Education Department (No.LJKMZ20220500)the Natural Sciences Foundation of Liaoning province (Grant No.20230157)+1 种基金the National Natural Science Foundation of China (No.21976124)the Liaoning Revitalization Talents Program (No.XLYC2007195)。
摘要Using the Monte Carlo method,the compensation temperature and hysteresis loops of a ferrimagnetic mixed spin-3/2 and spin-5/2 Ising-type graphene-like bilayer are investigated induced by different physical parameters such as crystal field,exchange coupling,external magnetic field,and temperature.The variations of magnetization,magnetic susceptibility,specific heat,and internal energy with the change of temperature are discussed.In addition,we also plot the phase diagrams including transition temperature and compensation temperature.Finally,multiple hysteresis loops under certain parameters are given.
基金supported by grants from the Province Nature Science Foundation of Liaoning Province(Grant No.2019JH/30100019)。
摘要Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials.By means of first-principles calculations,in this paper,we systematically investigate the effect of vacancy and oxygen occupation on the elastic properties and brittle-or-ductile behavior on Mo5Si3.Four vacancies(Si-Va1,Si-Va2,Mo-Va1,Mo-Va2)and oxygen occupation models(OMo1,OMo2,O-Si1,O-Si2)are selected for research.It is found that Mo-Va2 vacancy has the stronger structural stability in the ground state in comparison with other vacancies.Besides,the deformation resistance and hardness of the parent Mo5Si3 are weakened due to the introduction of different vacancy defects and oxygen occupation.The ratio of B/G indicates that oxygen atoms occupation and vacancy defects result in brittle-to-ductile transition for Mo5Si3.These vacancies and the oxygen atoms occupation change the localized hybridization between Mo-Si and Mo-Mo atoms.The weaker O-Mo bond is a contributing factor for the excellent ductile behavior in the O-Si2 model for Mo5Si3.
基金supported by the NSFC(12161079)the XSTP(KC2023058)。
摘要This paper concentrates on the dynamics of a waterborne pathogen periodic PDE model with environmental pollution.For this model,we derive the basic reproduction number R0and establish a threshold type result on its global dynamics in terms of R0,which predicts the extinction or persistence of diseases.More precisely,the disease-free steady state is globally attractive if R01.Moreover,we carry out some numerical simulations to illustrate the long-term behaviors of solutions and explore the influence of environmental pollution and seasonality on the spread of waterborne diseases.
摘要The magnetic properties and magnetocaloric effect of an antiferromagnetic/ferromagnetic(AFM/FM)BiFeO3/Co bilayer with mixed-spin(5/2,3/2)have been studied based on Monte Carlo simulation.The magnetization,susceptibility,and critical temperature are investigated under various exchange couplings and an external magnetic field.In particular,the influence of exchange couplings and an external magnetic field on the magnetic entropy change,adiabatic temperature change,and the relative cooling power(RCP)are studied.The simulation results indicated that the decrease of the exchange coupling and the increase of external magnetic fields can cause an increase of magnetic entropy change,adiabatic temperature change,and RCP.In addition,the hysteresis loops of the system are presented for different exchange couplings and temperatures.
摘要The successful discovery of borophene has opened a new door for the development of 2D materials.Due to its excellent chemical,electronic and thermal properties,borophene has shown considerable potential in supercapacitors,hydrogen storage and batteries.In this paper,the thermodynamic characteristics and magnetocaloric effect of borophene are specifically studied using the Monte Carlo method.We find that there is an opposite impact between the spin quantum number and the crystal field on the magnetization,magnetic susceptibility,specific heat and magnetic entropy of the system.Moreover,increasing the spin quantum number or decreasing the absolute value of the crystal field can improve the relative cooling power,the coercivity(hc),and the remanence(MR)and the area of the loop.
基金funded by National Natural Science Foundation of China(grant no.U22A20215)the Natural Science Foundation of Liaoning Province(grant no.2023MS-218)
摘要This work focuses on the ground-state phase diagram,the compensation temperatures and the critical behaviors of a ferrimagnetic graphene-like trilayer induced by crystal fields and exchange couplings.The simulation results show that a negative decrease in crystal field or an increase in exchange coupling can increase the critical temperature.More importantly,an M curve with double compensation temperatures can be observed,which is not predicted by the Neel theory.This remarkable compensation phenomenon has potential application value in the field of magnetic recording.
基金supported by the Natural Science Foundation of Liaoning Province,China(Grant No.2019JH/30100019)。
摘要In recent years,transition metal silicides have become the potential high temperature materials.The ternary silicide has attracted the attention of scientists and researchers.But their inherent brittle behaviors hinder their wide applications.In this work,we use the first-principles method to design four vacancy defects and discuss the effects of vacancy defects on the structural stability,mechanical properties,electronic and thermodynamic properties of hexagonal Cr;BSi;silicide.The data of lattice vibration and thermodynamic parameters indicate that the Cr;BSi;with different atomic vacancies can possess the structural stabilities.The different atomic vacancies change the mechanical properties and induce the Cr;BSi;to implement the brittle-to-ductile transition.The shear deformation resistance and volume deformation resistance of Cr;BSi;are weakened by different vacancy defects.But the brittleness behavior is remarkably improved.The structural stability and brittle-to-ductile transition of Cr;BSi;with different vacancies are explored by the electronic structures.Moreover,the thermal parameters indicate that the Cr;BSi;with vacancies exhibit different thermodynamic properties with temperature rising.
基金supported by the National Natural Science Foundation of China(Grant Nos.12374226 and 12304273)。
摘要The H+NaF reaction is investigated at the quantum state-resolved level using the time-dependent wavepacket method based on a set of accurate diabatic potential energy surfaces.Oscillatory structures in the total reaction probability indicate the presence of the short-lived intermediate complex.
基金Project supported by National Natural Science Foundation of China(Grant No.51920105011)the Key R&D Program of Liaoning Province of China(Grant No.2020JH2/10300079)。
摘要Using an effective field theory with correlations, magnetic properties of an octahedral chain described by a mixed spin Ising model are investigated. Unique phenomena such as multiple hysteresis loops, saturation magnetization, and reverse flip of the magnetization plateaus occur when certain typical parameters are applied. These results may be helpful to further investigate the magnetic properties of one-dimensional systems and could potentially be utilized in the design of spin devices.