Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides.In this study,we hav...Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides.In this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(613 K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium hydride.The results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride morphology.The ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree q.An escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection behaviour.Interestingly,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial energy.However,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack propagation.This research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.展开更多
In 1805, Thomas Young was the first to propose an equation(Young's equation) to predict the value of the equilibrium contact angle of a liquid on a solid. On the basis of our predecessors, we further clarify that ...In 1805, Thomas Young was the first to propose an equation(Young's equation) to predict the value of the equilibrium contact angle of a liquid on a solid. On the basis of our predecessors, we further clarify that the contact angle in Young's equation refers to the super-nano contact angle. Whether the equation is applicable to nanoscale systems remains an open question. Zhu et al. [College Phys. 4 7(1985)] obtained the most simple and convenient approximate formula, known as the Zhu–Qian approximate formula of Young's equation. Here, using molecular dynamics simulation, we test its applicability for nanodrops. Molecular dynamics simulations are performed on argon liquid cylinders placed on a solid surface under a temperature of 90 K, using Lennard–Jones potentials for the interaction between liquid molecules and between a liquid molecule and a solid molecule with the variable coefficient of strength a. Eight values of a between 0.650 and 0.825 are used. By comparison of the super-nano contact angles obtained from molecular dynamics simulation and the Zhu–Qian approximate formula of Young's equation, we find that it is qualitatively applicable for nanoscale systems.展开更多
The elastic, magnetoelastic, and phonon properties of Ni2FeGa were investigated through first-principles calculations. The obtained elastic and phonon dispersion curves for the austenite and martensite phases agree we...The elastic, magnetoelastic, and phonon properties of Ni2FeGa were investigated through first-principles calculations. The obtained elastic and phonon dispersion curves for the austenite and martensite phases agree well with available the- oretical and experimental results. The isotropic elastic moduli are also predicted along with the polycrystalline aggregate properties including the bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio. The Pugh ratio indicates that Ni2FeGa shows ductility, especially the austenite phase, which is consistent with the experimental results. The Debye tem- peratures of the Ni2FeGa in the austenite and martensite phases are 344 K and 392 K, respectively. It is predicted that the magnetoelastic coefficient is -5.3 x 10^6 J/m3 and magnetostriction coefficient is between 135 and 55 ppm in the Ni2FeGa austenite phase.展开更多
Two-dimensional disordered granular assemblies composed of 2048 polydispersed frictionless disks are simulated using the discrete element method. The height of the first peak of the pair correlation function, gl, the ...Two-dimensional disordered granular assemblies composed of 2048 polydispersed frictionless disks are simulated using the discrete element method. The height of the first peak of the pair correlation function, gl, the local and global bond orientational parameters ψ6^1 and ψ6^g, and the fluctuations of these parameters decrease with increasing polydispersity s, implying the transition from a polycrystalline state to an amorphous state in the system. As s increases, the peak position of the boson peak aJBp shifts towards a lower frequency and the intensity of the boson peak D（ωBP）/ωBp increases, indicating that the position and the strength of the boson peak are controlled by the polydispersity of the system. Moreover, the inverse of the boson peak intensity ωBP/D（ωBP）, the shear modulus G, and the basin curvature SIS all have a similar dependence on s, implying that the s dependence of the vibrational density of states at low frequencies likely originates from the s dependence of the basin curvature.展开更多
Formaldehyde as an air pollutant to adverse health effects for humanity has been getting attention.The adsorption and dissociation of formaldehyde(HCHO)on the CoxCe1−xO_(2)−δ(110)surface were investigated by the dens...Formaldehyde as an air pollutant to adverse health effects for humanity has been getting attention.The adsorption and dissociation of formaldehyde(HCHO)on the CoxCe1−xO_(2)−δ(110)surface were investigated by the density functional theory(DFT)calculations.We calculated the oxygen vacancy formation energy as the function of its site around dopant Co in detail.The results showed that Co doping was accompanied by compensating oxygen hole spontaneous formation.The adsorption configurations and bindings of HCHO at different locations on the CoxCe1−xO_(2)(110)were presented.Four possible pathways of oxidation of formaldehyde on the catalytic surface were explored.The results suggested that formaldehyde dissociation at different adsorption sites on the doped CeO_(2)(110)—first forming dioxymethylene(CH2O_(2))intermediate,and then decomposing into H2O,H2,CO_(2),and CO molecules.It was found that the presence of cobalt and oxygen vacancy significantly prompted the surface activity of CeO_(2).展开更多
The structure of the all-d-metal alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x=0–50)is investigated by using theoretical and experimental methods.The first-principles calculations indicate that the most stable structure of th...The structure of the all-d-metal alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x=0–50)is investigated by using theoretical and experimental methods.The first-principles calculations indicate that the most stable structure of the Ni_2MnV alloy is face-centered cubic (fcc)type structure with ferrimagnetic state and the equilibrium lattice constant is 3.60A,which is in agreement with the experimental result.It is remarkable that replacing partial Ni with Co can turn the alloy from the fcc structure to the B2-type Heusler structure as Co content x>37 by using the melting spinning method,implying that the d–d hybridization between Co/Mn elements and low-valent elements V stabilizes the Heusler structure.The Curie temperature T_(C) of all-dmetal Heuser alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x>37)increases almost linearly with the increase of Co due to that the interaction of Co–Mn is stronger than that of Ni–Mn.A magnetic transition from ferromagnetic state to weak magnetic state accompanying with grinding stress induced transformation from B2 to the dual-phase of B2 and fcc has been observed in these all-d-metal Heusler alloys.This phase transformation and magnetic change provide a guide to overcome the brittleness and make the all-d-metal Heusler alloy interesting in stress and magnetic driving structural transition.展开更多
We present the numerical simulation results of a model granular assembly formed by spherical particles with tIertzian interaction subjected to a simple shear in the athermal quasi-static limit. The stress-strain curve...We present the numerical simulation results of a model granular assembly formed by spherical particles with tIertzian interaction subjected to a simple shear in the athermal quasi-static limit. The stress-strain curve is shown to separate into smooth, elastic branches followed by a subsequent plastic event. Mode analysis shows that the lowest-frequency vibrational mode is more localized, and eigenvalues and participation ratios of low- frequency modes exhibit similar power-law behavior as the system approaches plastic instability, indicating that the nature of plastic events in the granular system is also a saddle node bifurcation. The analysis of projection and spatial structure shows that over 75% contributions to the non-affine displacement field at a plastic instability come from the lowest-frequency mode, and the lowest-frequency mode is strongly spatially correlated with local plastic rearrangements, inferring that the lowest-frequency mode could be used as a predictor for future plastic rearrangements in the disordered system jammed marginally.展开更多
The structures, the martensitic transformations, and the magnetic properties are studied systematically in Mn50Ni40-xCuxIn10, Mn50-xCuxNi40In10, and Mn50Ni40In10-xCux alloys. The partial substitution of Ni by Cu reduc...The structures, the martensitic transformations, and the magnetic properties are studied systematically in Mn50Ni40-xCuxIn10, Mn50-xCuxNi40In10, and Mn50Ni40In10-xCux alloys. The partial substitution of Ni by Cu reduces the martensitic transformation temperature, but has little influence on the Curie temperature of austenite. Comparatively, the martensitic transformation temperature increases and the Curie temperature of austenite decreases with the partial replacement of Mn or In by Cu. The magnetization difference between the austenite phase and the martensite phase reaches 70 emu/g in Mn50Ni39Cu1In10; a field-induced martensite-to-austenite transition is observed in this alloy.展开更多
Embedded-atom method （EAM） potentials are used to investigate the effects of alloying （e.g. 3d-metals） on the trends of elastic and thermodynamic properties for CuPd3 alloy. Our calculated lattice parameter, cohes...Embedded-atom method （EAM） potentials are used to investigate the effects of alloying （e.g. 3d-metals） on the trends of elastic and thermodynamic properties for CuPd3 alloy. Our calculated lattice parameter, cohesive energy, and elastic constants of CuPd3 are consistent with the available experimental and theoretical data. The results of elastic constants indicate that all these alloys are mechanically stable. Further mechanical behavior analysis shows that the additions of Cr, Fe, Co, and Ni could improve the hardness of CuPd3 while V could well increase its ductility. Moreover, in order to evaluate the thermodynamic contribution of 3d-metals, the Debye temperature, phonon density of states, and vibrational entropy for CuMPd6 alloy are also investigated.展开更多
This paper investigates the ground-state properties of the mixture composed of the strongly interacting Tonks- Girardeau gas and spin polarized Fermi gas confined in one-dimensional harmonic traps, where the interacti...This paper investigates the ground-state properties of the mixture composed of the strongly interacting Tonks- Girardeau gas and spin polarized Fermi gas confined in one-dimensional harmonic traps, where the interaction between the Bose atoms and Fermi atoms is tunable. With a generalized Bose-Fermi transformation the mixture is mapped into a two-component Fermi gas. The homogeneous Fermi gas is exactly solvable by the Bethe-ansatz method and the ground state energy density can be obtained. Combining the ground-state energy function of the homogeneous system with local density approximation it obtains the ground-state density distributions of inhornogeneous mixture. It is shown that with the increase in boson fermion interaction, the system exhibits composite-fermionization crossover.展开更多
YBa2Cu3O7（YBCO） thin films have been prepared by thermal coevaporation on LaAlO3（LAO） substrates, and Tl2Ba2CaCu2O8（TBCCO） thin films are synthesized by magnetron sputtering method on LAO substrates. The transit...YBa2Cu3O7（YBCO） thin films have been prepared by thermal coevaporation on LaAlO3（LAO） substrates, and Tl2Ba2CaCu2O8（TBCCO） thin films are synthesized by magnetron sputtering method on LAO substrates. The transition temperature Tc is 90 K forYBCO/LAO and 104 K for TBCCO/LAO. Microwave responses of the films are studied systematically by coplanar resonator technique. Energy gaps of the films obtained are △0 = 1.04kBTc for YBCO films and △0 =0.84kBTc for TBCCO films by analysing the temperature dependence of resonant frequencies of coplanar resonator. Penetration depth at 0 K A0 = 198.nm for YBCO films and A0 = 200 nm for TBCCO films could also be obtained by using the weak coupling theory and two fluid theory. Results of penetration depth and energy gap confirm the weak coupling properties of the films. In addition, microwave surface resistances Rs of YBCO/LAO and TBCCO/LAO are also investigated by analysing the quality factor and insert loss of the coplanar resonator. Surface resistance of TBCCO/LAO is less than that of YBCO/LAO, so that TBCCO/LAO films may have more potential applications.展开更多
The electronic structure of perfect ammonium dihydrogen phosphate(ADP) and defective ADP with an oxygen(O) vacancy are calculated by screened-exchange hybrid density functional HSE06. The optimized structural paramete...The electronic structure of perfect ammonium dihydrogen phosphate(ADP) and defective ADP with an oxygen(O) vacancy are calculated by screened-exchange hybrid density functional HSE06. The optimized structural parameters of the defective ADP crystal are analyzed. The PO_4 tetrahedron with an O vacancy is distorted and its symmetry is broken. The band gap of the defective ADP with an O vacancy is about 1.5 eV lower than the perfect ADP, which is due to the new O vacancy defect states near the valence band maximum. Moreover, more peaks appear in the low-energy region(lower than 6 eV) in the curves of the linear optical properties for the defective ADP. The results indicate that the O vacancy will significantly influence the laser damage performance of ADP crystals.展开更多
Properties of various defects of He and H atoms in W-Ta alloys are investigated based on density functional theory. The tetrahedral interstitial site is the most configured site for self-interstitial He and H in W and...Properties of various defects of He and H atoms in W-Ta alloys are investigated based on density functional theory. The tetrahedral interstitial site is the most configured site for self-interstitial He and H in W and W-Ta alloys. Only a single He atom favors a substitutional site in the presence of a nearby vacancy. However, in the coexistence of He and H atoms in the presence of the vacancy, the single H atom favors the tetrahedral interstitial site（TIS） closest to the vacancy, and the He atom takes the vacancy center. The addition of Ta can reduce the formation energy of TIS He or H defects. The substituted Ta affects the charge density distribution in the vicinity of the He atom and decreases the valence electron density of the H atoms. A strong hybridization of the H s states and the nearest W d state s exists in W（53）He1 H1 structure. The sequence of the He p projected DOS at the Fermi energy level is in agreement with the order of the formation energy of the He-H pair in the systems.展开更多
Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application,C-doping or oxygen vacancy(Vo)as a sing...Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application,C-doping or oxygen vacancy(Vo)as a single defect in ZnO still has limitations for photocatalytic activity.Meanwhile,the influence of co-existence of various defects in ZnO still lacks sufficient studies.Therefore,we investigate the photocatalytic properties of ZnOx C0.0625(x=0.9375,0.875,0.8125),confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO.To clarify the underlying mechanism of co-existence of various defects in ZnO,we perform systematically the electronic properties calculations using density functional theory.It is found that the coeffect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO.Moreover,the impact of the effective masses of ZnO_(x)C_(0.0625)(x=0.9375,0.875,0.8125)is also taken into account.In comparison with heavy Vo concentrations,the light Vo concentration(x=0.875)as the optimal component together with C-doping in ZnO,can significantly improve the visible-light absorption and benefit photocatalytic activity.展开更多
By employing scanning probe microscopy,conductive path and local oxygen-vacancy dynamics have been investigated in crosshatched La_(0.7)Sr_(0.3)MnO_(3) thin films grown onto flat and vicinal LaAlO_(3)(001)single cryst...By employing scanning probe microscopy,conductive path and local oxygen-vacancy dynamics have been investigated in crosshatched La_(0.7)Sr_(0.3)MnO_(3) thin films grown onto flat and vicinal LaAlO_(3)(001)single crystal substrates.Consistent with prior studies,the crosshatch topography was observed first by dynamical force microscopy as the epi-stain started to release with increasing film thickness.Second,by using conductive atomic force microscopy(CAFM),conductive crosshatch and dots(locally aligned or random)were unravelled,however,not all of which necessarily coincided with that shown in the in situ atomic force microscopy.Furthermore,the current-voltage responses were probed by CAFM,revealing the occurrence of threshold and/or memristive switchings.Our results demonstrate that the resistive switching relies on the evolution of the local profile and concentration of oxygen vacancies,which,in the crosshatched films,are modulated by both the misfit and threading dislocations.展开更多
In 1949, Tolman found the relation between the surface tension and Tolman length, which determines the dimensional effect of the surface tension. Tolman length is the difference between the equimolar surface and the s...In 1949, Tolman found the relation between the surface tension and Tolman length, which determines the dimensional effect of the surface tension. Tolman length is the difference between the equimolar surface and the surface of tension. In recent years, the magnitude, expression, and sign of the Tolman length remain an open question. An incompressible and homogeneous liquid droplet model is proposed and the approximate expression and sign for Tolman length are derived in this paper. We obtain the relation between Tolman length and the radius of the surface of tension(R_(s)) and found that they increase with the Rs decreasing. The Tolman length of plane surface tends to zero. Taking argon for example, molecular dynamics simulation is carried out by using the Lennard–Jones(LJ) potential between atoms at a temperature of 90 K. Five simulated systems are used, with numbers of argon atoms being 10140, 10935, 11760, 13500, and 15360, respectively. By methods of theoretical study and molecular dynamics simulation, we find that the calculated value of Tolman length is more than zero, and it decreases as the size is increased among the whole size range. The value of surface tension increases with the radius of the surface of tension increasing, which is consistent with Tolman’s theory. These conclusions are significant for studying the size dependence of the surface tension.展开更多
Density functional theory calculations are conducted to investigate the stability and interactions among small helium （He） clusters in bulk tungsten （W）. The lowest energy structure of each cluster for sizes n= 1 ...Density functional theory calculations are conducted to investigate the stability and interactions among small helium （He） clusters in bulk tungsten （W）. The lowest energy structure of each cluster for sizes n= 1 to 6 is determined. With the formation of He dusters, He defects form in bulk W. Tile thermodynamics of the dusters are investigated in the temperature range of 1000-2300K using molecular dynamics. This study provides the information essential to understand smaB He duster behavior in bulk W.展开更多
Light intensity distribution in the vicinity of inclusions and etched cracks in polished fused silica at wavelength scale are simulated by using the finite-difference time-domain algorithm. Light intensity enhancement...Light intensity distribution in the vicinity of inclusions and etched cracks in polished fused silica at wavelength scale are simulated by using the finite-difference time-domain algorithm. Light intensity enhancement factor as functions of diameter and refractive index of inclusions are investigated, more than 10 times that of incident beam is obtained in the simulation. We model the etched crack in close proximity to a real structure, which is characterized by AFM. We find that the peak light intensity of the crack is a function of its cross sectional breadth depth ratio, providing good hints for the effective processing of fused silica samples to improve the damage threshold.展开更多
We study the thermalization of a quenched disordered Bose–Hubbard system. By considering the eigenstate distribution fluctuation, we show that the thermal to many-body localized transition is always connected to a mi...We study the thermalization of a quenched disordered Bose–Hubbard system. By considering the eigenstate distribution fluctuation, we show that the thermal to many-body localized transition is always connected to a minimum of this distribution fluctuation. We also observe a Mott-localized regime, where the system fails to thermalize due to the strong on-site repulsion. Lastly, we show how to detect this eigenstate distribution fluctuation in a cold atom system, which is equivalent to measure the Loschmidt echo of the system. Our work suggests a way to measure the thermal-to-localized transitions in experiments, especially for a large system.展开更多
Time-dependent damage to fused silica induced by high frequency ultraviolet laser is investigated.Photothermal spectroscopy(PTS) and optical microscopy(OM) are utilized to characterize the evolution of damage pits wit...Time-dependent damage to fused silica induced by high frequency ultraviolet laser is investigated.Photothermal spectroscopy(PTS) and optical microscopy(OM) are utilized to characterize the evolution of damage pits with irradiation time.Experimental results describe that in the pre-damage stage of fused silica sample irradiated by 355-nm laser,the photothermal spectrum signal undergoes a process from scratch to metamorphism due to the absorption of laser energy by defects.During the visible damage stage of fused siliea sample,the photothermal spectrum signal decreases gradually from the maximum value because of the aggravation of the damage and the splashing of the material.This method can be used to estimate the operation lifetime of optical elements in engineering.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos.U2230401,U1930401,and 12004048)the National Key Research and Development Program of China (Grant No.2021YFB3501503)+1 种基金the Science Challenge Project (Grant No.TZ2018002)the Foundation of LCP。
文摘Hydride precipitation in zirconium cladding materials can damage their integrity and durability.Service temperature and material defects have a significant effect on the dynamic growth of hydrides.In this study,we have developed a phasefield model based on the assumption of elastic behaviour within a specific temperature range(613 K-653 K).This model allows us to study the influence of temperature and interfacial effects on the morphology,stress,and average growth rate of zirconium hydride.The results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride morphology.The ultimate determinant of hydride orientation is the loss of interfacial coherency,primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree q.An escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical,accompanied by the onset of redirection behaviour.Interestingly,redirection occurs at a critical mismatch level,denoted as qc,and remains unaffected by variations in temperature and interfacial energy.However,this redirection leads to an increase in the maximum stress,which may influence the direction of hydride crack propagation.This research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.
基金Project supported by the National Natural Science Foundation of China(Grant No.11072242)the Key Scientific Studies Program of Hebei Province Higher Education Institute,China(Grant No.ZD2018301)Cangzhou National Science Foundation,China(Grant No.177000001)
文摘In 1805, Thomas Young was the first to propose an equation(Young's equation) to predict the value of the equilibrium contact angle of a liquid on a solid. On the basis of our predecessors, we further clarify that the contact angle in Young's equation refers to the super-nano contact angle. Whether the equation is applicable to nanoscale systems remains an open question. Zhu et al. [College Phys. 4 7(1985)] obtained the most simple and convenient approximate formula, known as the Zhu–Qian approximate formula of Young's equation. Here, using molecular dynamics simulation, we test its applicability for nanodrops. Molecular dynamics simulations are performed on argon liquid cylinders placed on a solid surface under a temperature of 90 K, using Lennard–Jones potentials for the interaction between liquid molecules and between a liquid molecule and a solid molecule with the variable coefficient of strength a. Eight values of a between 0.650 and 0.825 are used. By comparison of the super-nano contact angles obtained from molecular dynamics simulation and the Zhu–Qian approximate formula of Young's equation, we find that it is qualitatively applicable for nanoscale systems.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11174030 and 11504020)the Fundamental Research Funds for the Central Universities of China(Grant No.FRF-TP-16-064A1,06500031)
文摘The elastic, magnetoelastic, and phonon properties of Ni2FeGa were investigated through first-principles calculations. The obtained elastic and phonon dispersion curves for the austenite and martensite phases agree well with available the- oretical and experimental results. The isotropic elastic moduli are also predicted along with the polycrystalline aggregate properties including the bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio. The Pugh ratio indicates that Ni2FeGa shows ductility, especially the austenite phase, which is consistent with the experimental results. The Debye tem- peratures of the Ni2FeGa in the austenite and martensite phases are 344 K and 392 K, respectively. It is predicted that the magnetoelastic coefficient is -5.3 x 10^6 J/m3 and magnetostriction coefficient is between 135 and 55 ppm in the Ni2FeGa austenite phase.
基金supported by the National Natural Science Foundation of China(Grant Nos.11272048,51239006,and 11034010)the European Commission MarieCurie Actions(Grant No.IRSES-294976)the National Basic Research Program of China(Grant No.2010CB731504)
文摘Two-dimensional disordered granular assemblies composed of 2048 polydispersed frictionless disks are simulated using the discrete element method. The height of the first peak of the pair correlation function, gl, the local and global bond orientational parameters ψ6^1 and ψ6^g, and the fluctuations of these parameters decrease with increasing polydispersity s, implying the transition from a polycrystalline state to an amorphous state in the system. As s increases, the peak position of the boson peak aJBp shifts towards a lower frequency and the intensity of the boson peak D（ωBP）/ωBp increases, indicating that the position and the strength of the boson peak are controlled by the polydispersity of the system. Moreover, the inverse of the boson peak intensity ωBP/D（ωBP）, the shear modulus G, and the basin curvature SIS all have a similar dependence on s, implying that the s dependence of the vibrational density of states at low frequencies likely originates from the s dependence of the basin curvature.
基金supported by the National Key Research and Development Program of China (Grant Nos. 2018YFB0704300 and 2016YFB0700500)carried out at the National Supercomputer Center in Tianjin+1 种基金supported by Guangdong Provincial Key Laboratory of Meta-RF MicrowaveXi’an Fengdong Yixiang Technology Service Co.,Ltd
文摘Formaldehyde as an air pollutant to adverse health effects for humanity has been getting attention.The adsorption and dissociation of formaldehyde(HCHO)on the CoxCe1−xO_(2)−δ(110)surface were investigated by the density functional theory(DFT)calculations.We calculated the oxygen vacancy formation energy as the function of its site around dopant Co in detail.The results showed that Co doping was accompanied by compensating oxygen hole spontaneous formation.The adsorption configurations and bindings of HCHO at different locations on the CoxCe1−xO_(2)(110)were presented.Four possible pathways of oxidation of formaldehyde on the catalytic surface were explored.The results suggested that formaldehyde dissociation at different adsorption sites on the doped CeO_(2)(110)—first forming dioxymethylene(CH2O_(2))intermediate,and then decomposing into H2O,H2,CO_(2),and CO molecules.It was found that the presence of cobalt and oxygen vacancy significantly prompted the surface activity of CeO_(2).
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51671024 and 52088101)State Key Lab of Advanced Metals and Materials(Grant No.2019Z12)the Fundamental Research Funds for the Central Universities(Grant No.FRF-BD-20-12A)。
文摘The structure of the all-d-metal alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x=0–50)is investigated by using theoretical and experimental methods.The first-principles calculations indicate that the most stable structure of the Ni_2MnV alloy is face-centered cubic (fcc)type structure with ferrimagnetic state and the equilibrium lattice constant is 3.60A,which is in agreement with the experimental result.It is remarkable that replacing partial Ni with Co can turn the alloy from the fcc structure to the B2-type Heusler structure as Co content x>37 by using the melting spinning method,implying that the d–d hybridization between Co/Mn elements and low-valent elements V stabilizes the Heusler structure.The Curie temperature T_(C) of all-dmetal Heuser alloy Ni_(50-x)Co_(x)Mn_(25)V_(25)(x>37)increases almost linearly with the increase of Co due to that the interaction of Co–Mn is stronger than that of Ni–Mn.A magnetic transition from ferromagnetic state to weak magnetic state accompanying with grinding stress induced transformation from B2 to the dual-phase of B2 and fcc has been observed in these all-d-metal Heusler alloys.This phase transformation and magnetic change provide a guide to overcome the brittleness and make the all-d-metal Heusler alloy interesting in stress and magnetic driving structural transition.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11272048 and 51239006the European Commission Marie Curie Actions under Grant No IRSES-294976
文摘We present the numerical simulation results of a model granular assembly formed by spherical particles with tIertzian interaction subjected to a simple shear in the athermal quasi-static limit. The stress-strain curve is shown to separate into smooth, elastic branches followed by a subsequent plastic event. Mode analysis shows that the lowest-frequency vibrational mode is more localized, and eigenvalues and participation ratios of low- frequency modes exhibit similar power-law behavior as the system approaches plastic instability, indicating that the nature of plastic events in the granular system is also a saddle node bifurcation. The analysis of projection and spatial structure shows that over 75% contributions to the non-affine displacement field at a plastic instability come from the lowest-frequency mode, and the lowest-frequency mode is strongly spatially correlated with local plastic rearrangements, inferring that the lowest-frequency mode could be used as a predictor for future plastic rearrangements in the disordered system jammed marginally.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51001010 and 11174030)the Research Fund for the Doctoral Program of Higher Education of China(Grant No.20100006120001)the Scientific Research Foundation for the Returned Overseas Chinese Scholars,State Education Ministry of China
文摘The structures, the martensitic transformations, and the magnetic properties are studied systematically in Mn50Ni40-xCuxIn10, Mn50-xCuxNi40In10, and Mn50Ni40In10-xCux alloys. The partial substitution of Ni by Cu reduces the martensitic transformation temperature, but has little influence on the Curie temperature of austenite. Comparatively, the martensitic transformation temperature increases and the Curie temperature of austenite decreases with the partial replacement of Mn or In by Cu. The magnetization difference between the austenite phase and the martensite phase reaches 70 emu/g in Mn50Ni39Cu1In10; a field-induced martensite-to-austenite transition is observed in this alloy.
基金supported by the National Basic Research Program of China(Grant No.2011CB606400)
文摘Embedded-atom method （EAM） potentials are used to investigate the effects of alloying （e.g. 3d-metals） on the trends of elastic and thermodynamic properties for CuPd3 alloy. Our calculated lattice parameter, cohesive energy, and elastic constants of CuPd3 are consistent with the available experimental and theoretical data. The results of elastic constants indicate that all these alloys are mechanically stable. Further mechanical behavior analysis shows that the additions of Cr, Fe, Co, and Ni could improve the hardness of CuPd3 while V could well increase its ductility. Moreover, in order to evaluate the thermodynamic contribution of 3d-metals, the Debye temperature, phonon density of states, and vibrational entropy for CuMPd6 alloy are also investigated.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11004007)the Fundamental Research Funds for the Central Universities
文摘This paper investigates the ground-state properties of the mixture composed of the strongly interacting Tonks- Girardeau gas and spin polarized Fermi gas confined in one-dimensional harmonic traps, where the interaction between the Bose atoms and Fermi atoms is tunable. With a generalized Bose-Fermi transformation the mixture is mapped into a two-component Fermi gas. The homogeneous Fermi gas is exactly solvable by the Bethe-ansatz method and the ground state energy density can be obtained. Combining the ground-state energy function of the homogeneous system with local density approximation it obtains the ground-state density distributions of inhornogeneous mixture. It is shown that with the increase in boson fermion interaction, the system exhibits composite-fermionization crossover.
基金Project supported by the National Natural Science Foundation of China （Grant No 10474121）.
文摘YBa2Cu3O7（YBCO） thin films have been prepared by thermal coevaporation on LaAlO3（LAO） substrates, and Tl2Ba2CaCu2O8（TBCCO） thin films are synthesized by magnetron sputtering method on LAO substrates. The transition temperature Tc is 90 K forYBCO/LAO and 104 K for TBCCO/LAO. Microwave responses of the films are studied systematically by coplanar resonator technique. Energy gaps of the films obtained are △0 = 1.04kBTc for YBCO films and △0 =0.84kBTc for TBCCO films by analysing the temperature dependence of resonant frequencies of coplanar resonator. Penetration depth at 0 K A0 = 198.nm for YBCO films and A0 = 200 nm for TBCCO films could also be obtained by using the weak coupling theory and two fluid theory. Results of penetration depth and energy gap confirm the weak coupling properties of the films. In addition, microwave surface resistances Rs of YBCO/LAO and TBCCO/LAO are also investigated by analysing the quality factor and insert loss of the coplanar resonator. Surface resistance of TBCCO/LAO is less than that of YBCO/LAO, so that TBCCO/LAO films may have more potential applications.
基金Supported by the National Natural Science Foundation of China under Grant No 51402173the Fundamental Research Funds for the Central Universities under Grant No FRF-TP-15-099A1the Funding Project of China Scholarship Council under Grant No 201806465071
文摘The electronic structure of perfect ammonium dihydrogen phosphate(ADP) and defective ADP with an oxygen(O) vacancy are calculated by screened-exchange hybrid density functional HSE06. The optimized structural parameters of the defective ADP crystal are analyzed. The PO_4 tetrahedron with an O vacancy is distorted and its symmetry is broken. The band gap of the defective ADP with an O vacancy is about 1.5 eV lower than the perfect ADP, which is due to the new O vacancy defect states near the valence band maximum. Moreover, more peaks appear in the low-energy region(lower than 6 eV) in the curves of the linear optical properties for the defective ADP. The results indicate that the O vacancy will significantly influence the laser damage performance of ADP crystals.
基金Supported by the National Natural Science Foundation of China under Grant No 11605007the Funding from the China Scholarship Council under Grant No 201506465019
文摘Properties of various defects of He and H atoms in W-Ta alloys are investigated based on density functional theory. The tetrahedral interstitial site is the most configured site for self-interstitial He and H in W and W-Ta alloys. Only a single He atom favors a substitutional site in the presence of a nearby vacancy. However, in the coexistence of He and H atoms in the presence of the vacancy, the single H atom favors the tetrahedral interstitial site（TIS） closest to the vacancy, and the He atom takes the vacancy center. The addition of Ta can reduce the formation energy of TIS He or H defects. The substituted Ta affects the charge density distribution in the vicinity of the He atom and decreases the valence electron density of the H atoms. A strong hybridization of the H s states and the nearest W d state s exists in W（53）He1 H1 structure. The sequence of the He p projected DOS at the Fermi energy level is in agreement with the order of the formation energy of the He-H pair in the systems.
基金Project supported by the National Natural Science Foundation of China(Grant No.11874038)the State Key Laboratory of Advanced Metallurgy Foundation in China(Grant No.KF19-03)。
文摘Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application,C-doping or oxygen vacancy(Vo)as a single defect in ZnO still has limitations for photocatalytic activity.Meanwhile,the influence of co-existence of various defects in ZnO still lacks sufficient studies.Therefore,we investigate the photocatalytic properties of ZnOx C0.0625(x=0.9375,0.875,0.8125),confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO.To clarify the underlying mechanism of co-existence of various defects in ZnO,we perform systematically the electronic properties calculations using density functional theory.It is found that the coeffect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO.Moreover,the impact of the effective masses of ZnO_(x)C_(0.0625)(x=0.9375,0.875,0.8125)is also taken into account.In comparison with heavy Vo concentrations,the light Vo concentration(x=0.875)as the optimal component together with C-doping in ZnO,can significantly improve the visible-light absorption and benefit photocatalytic activity.
基金funded by the Science Center of the National Science Foundation of China(Grant No.52088101)the National Natural Science Foundation of China(Grant Nos.11474342 and11174353)+2 种基金the National Key Research and Development Program of Chinathe Strategic Priority Research Program B of the Chinese Academy of Sciencessupported in part by the beamline 08U1A of SSRF。
文摘By employing scanning probe microscopy,conductive path and local oxygen-vacancy dynamics have been investigated in crosshatched La_(0.7)Sr_(0.3)MnO_(3) thin films grown onto flat and vicinal LaAlO_(3)(001)single crystal substrates.Consistent with prior studies,the crosshatch topography was observed first by dynamical force microscopy as the epi-stain started to release with increasing film thickness.Second,by using conductive atomic force microscopy(CAFM),conductive crosshatch and dots(locally aligned or random)were unravelled,however,not all of which necessarily coincided with that shown in the in situ atomic force microscopy.Furthermore,the current-voltage responses were probed by CAFM,revealing the occurrence of threshold and/or memristive switchings.Our results demonstrate that the resistive switching relies on the evolution of the local profile and concentration of oxygen vacancies,which,in the crosshatched films,are modulated by both the misfit and threading dislocations.
基金Project supported by the National Key Research and Development Program of China(Grant No.2016YFB0700500)the Scientific Research and Innovation Team of Cangzhou Normal University,China(Grant No.cxtdl1907)+2 种基金the Key Scientific Study Program of Hebei Provincial Higher Education Institution,China(Grant No.ZD2020410)the Cangzhou Natural Science Foundation,China(Grant No.197000001)the General Scientific Research Fund Project of Cangzhou Normal University,China(Grant No.xnjjl1906)。
文摘In 1949, Tolman found the relation between the surface tension and Tolman length, which determines the dimensional effect of the surface tension. Tolman length is the difference between the equimolar surface and the surface of tension. In recent years, the magnitude, expression, and sign of the Tolman length remain an open question. An incompressible and homogeneous liquid droplet model is proposed and the approximate expression and sign for Tolman length are derived in this paper. We obtain the relation between Tolman length and the radius of the surface of tension(R_(s)) and found that they increase with the Rs decreasing. The Tolman length of plane surface tends to zero. Taking argon for example, molecular dynamics simulation is carried out by using the Lennard–Jones(LJ) potential between atoms at a temperature of 90 K. Five simulated systems are used, with numbers of argon atoms being 10140, 10935, 11760, 13500, and 15360, respectively. By methods of theoretical study and molecular dynamics simulation, we find that the calculated value of Tolman length is more than zero, and it decreases as the size is increased among the whole size range. The value of surface tension increases with the radius of the surface of tension increasing, which is consistent with Tolman’s theory. These conclusions are significant for studying the size dependence of the surface tension.
基金Supported by the National Natural Science Foundation of China under Grant No 11605007the Funding from the China Scholarship Council under Grant No 201506465019
文摘Density functional theory calculations are conducted to investigate the stability and interactions among small helium （He） clusters in bulk tungsten （W）. The lowest energy structure of each cluster for sizes n= 1 to 6 is determined. With the formation of He dusters, He defects form in bulk W. Tile thermodynamics of the dusters are investigated in the temperature range of 1000-2300K using molecular dynamics. This study provides the information essential to understand smaB He duster behavior in bulk W.
文摘Light intensity distribution in the vicinity of inclusions and etched cracks in polished fused silica at wavelength scale are simulated by using the finite-difference time-domain algorithm. Light intensity enhancement factor as functions of diameter and refractive index of inclusions are investigated, more than 10 times that of incident beam is obtained in the simulation. We model the etched crack in close proximity to a real structure, which is characterized by AFM. We find that the peak light intensity of the crack is a function of its cross sectional breadth depth ratio, providing good hints for the effective processing of fused silica samples to improve the damage threshold.
基金Supported by the National Natural Science Foundation of China under Grant No 11504021the Fundamental Research Funds for Central Universities of China under Grant No FRF-TP-17-023A2
文摘We study the thermalization of a quenched disordered Bose–Hubbard system. By considering the eigenstate distribution fluctuation, we show that the thermal to many-body localized transition is always connected to a minimum of this distribution fluctuation. We also observe a Mott-localized regime, where the system fails to thermalize due to the strong on-site repulsion. Lastly, we show how to detect this eigenstate distribution fluctuation in a cold atom system, which is equivalent to measure the Loschmidt echo of the system. Our work suggests a way to measure the thermal-to-localized transitions in experiments, especially for a large system.
基金Project supported by the National Natural Science Foundation of China(Grant No.51402173)the Fundamental Research Funds for the Central Universities,China(Grant No.FRF-TP-15-099A1).
文摘Time-dependent damage to fused silica induced by high frequency ultraviolet laser is investigated.Photothermal spectroscopy(PTS) and optical microscopy(OM) are utilized to characterize the evolution of damage pits with irradiation time.Experimental results describe that in the pre-damage stage of fused silica sample irradiated by 355-nm laser,the photothermal spectrum signal undergoes a process from scratch to metamorphism due to the absorption of laser energy by defects.During the visible damage stage of fused siliea sample,the photothermal spectrum signal decreases gradually from the maximum value because of the aggravation of the damage and the splashing of the material.This method can be used to estimate the operation lifetime of optical elements in engineering.
