In order to overcome the limitations of traditional microperforated plate with narrow sound absorption bandwidth and a single structure,two multi-cavity composite sound-absorbing materials were designed based on the s...In order to overcome the limitations of traditional microperforated plate with narrow sound absorption bandwidth and a single structure,two multi-cavity composite sound-absorbing materials were designed based on the shape of monoclinic crystals:uniaxial oblique structure(UOS)and biaxial oblique structure(BOS).Through finite element simulation and experimental research,the theoretical models of UOS and BOS were verified,and their sound absorption mechanisms were revealed.At the same time,the influence of multi-cavity composites on sound absorption performance was analyzed based on the theoretical model,and the influence of structural parameters on sound absorption performance was discussed.The research results show that,in the range of 100-2000 Hz,UOS has three sound absorption peaks and BOS has five sound absorption peaks.The frequency range of the half-absorption bandwidth(α>0.5)of UOS and BOS increases by 242% and 229%,respectively.Compared with traditional microperforated sound-absorbing structures,the series and parallel hybrid methods significantly increase the sound-absorbing bandwidth of the sound-absorbing structure.This research has guiding significance for noise control and has broad application prospects in the fields of transportation,construction,and mechanical design.展开更多
Electronic structures of monoclinic and hexagonal pyrrhotite were studied using density functional theory method,together with their flotation behavior. The main contribution of monoclinic pyrrhotite is mainly from Fe...Electronic structures of monoclinic and hexagonal pyrrhotite were studied using density functional theory method,together with their flotation behavior. The main contribution of monoclinic pyrrhotite is mainly from Fe 3d, while that of hexagonal pyrrhotite is from Fe 3d, Fe 3p and S 3s. The hexagonal pyrrhotite is more reactive than monoclinic pyrrhotite because of large density of states near the Fermi level. The hexagonal pyrrhotite shows antiferromagnetism. S—Fe bonds mainly exist in monoclinic pyrrhotite as the covalent bonds, while hexagonal pyrrhotite has no covalency. The main contributions of higest occupied molecular orbital(HOMO) and lowest unoccupied molecular obital(LUMO) for monoclinic pyrrhotite come from S and Fe. The main contribution of HOMO for hexagonal pyrrhotite comes from Fe, while that of LUMO comes from S. The coefficient of Fe atom is much larger than that of S atom of HOMO for hexagonal pyrrhotite, which contributes to the adsorption of Ca OH+ on the surface of hexagonal pyrrhotite when there is lime. As a result, lime has the inhibitory effect on the floatation of hexagonal pyrrhotite and the coefficient of Fe is very close to that of S for monoclinic pyrrhotite. Therefore, the existence of S prevents the adsorption of Ca OH+on the surface of monoclinic pyrrhotite, which leads to less inhibitory effect on the flotation of monoclinic pyrrhotite.展开更多
In this article, a method of high order, staggered grid, finite difference was used to model snapshots of seismic wave propagation and multi-azimuth surface seismic records in viscoelastic cracked monoclinic media. Th...In this article, a method of high order, staggered grid, finite difference was used to model snapshots of seismic wave propagation and multi-azimuth surface seismic records in viscoelastic cracked monoclinic media. The modeling results clearly show the anisotropy caused by the crack fill material and the viscoelastic wave field through the monoclinic media. Summarizing the regularity of seismic records for different azimuths, this study is a significant attempt to understand the wave fields propagated in real media and to propose a more rational theoretical model for the future.展开更多
The sulfide passivation film produced on the surface seriously prevents further reaction in the process of using monoclinic pyrrhotite(MPr)to treat heavy metal ions in wastewater.Ultrasonic technology was introduced t...The sulfide passivation film produced on the surface seriously prevents further reaction in the process of using monoclinic pyrrhotite(MPr)to treat heavy metal ions in wastewater.Ultrasonic technology was introduced to assist MPr to recover the copper ions.XPS result proves that CuS products exist on the surface of MPr.XRD and SEM results show that the CuS on the particles’surface is stripped under ultrasonic condition.The kinetics results indicate that the reaction under both conventional and ultrasonic conditions conform to the Avrami model.The reaction process changes from diffusion control to chemical reaction control under the ultrasonic condition as the solid layer is stripped off.The presence of ultrasonic significantly reduces the acidity and temperature required for the reaction and enhances the utilization efficiency of MPr;by controlling the amount of MPr,the removal rates of copper and arsenic in copper smelting dust leachate exceed 99%and 95%,respectively.展开更多
First-principles calculations of structural, electronic, optical, elastic, mechanical properties, and Born effective charges of monoclinic HfO2 are performed with the plane-wave pseudopotential technique based on the ...First-principles calculations of structural, electronic, optical, elastic, mechanical properties, and Born effective charges of monoclinic HfO2 are performed with the plane-wave pseudopotential technique based on the density-functional theory. The calculated structural properties are consistent with the previous theoretical and experimental results. The electronic structure reveals that monoclinic HfO2 has an indirect band gap. The analyses of density of states and Mulliken charges show mainly covalent nature in Hf-O bonds. Optical properties, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and optical conductivity each as a function of photon energy are calculated and show an optical anisotropy. Moreover, the independent elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, compressibility, Lam6 constant, sound velocity, Debye temperature, and Born effective charges of monoclinic HfO2 are obtained, which may help to understand monoclinic HfO2 for future work.展开更多
The flotation separation of chalcopyrite from monoclinic pyrrhotite using food-grade guar gum(FGG) as a depressant was studied through flotation tests, kinetic studies, dynamic potential measurements, adsorption exper...The flotation separation of chalcopyrite from monoclinic pyrrhotite using food-grade guar gum(FGG) as a depressant was studied through flotation tests, kinetic studies, dynamic potential measurements, adsorption experiments, and infrared spectral analyses. The microflotation results showed that the flotation separation of chalcopyrite from monoclinic pyrrhotite could not be realized by adding mixed aerofloat(CSU11) alone. The depressant FGG exhibited a selective depression effect on monoclinic pyrrhotite by controlling the pulp pH range from 5.0 to 6.0, with a maximum floatability variation of 79.36% in the presence of CSU11. The flotation kinetics, zeta-potential, adsorption, and infrared spectroscopy studies revealed that the FGG could absorb more strongly on the surface of monoclinic pyrrhotite than on the surface of chalcopyrite. In addition, the results revealed that the interaction of FGG with the monoclinic pyrrhotite surface was governed primarily by strong chemisorption, whereas FGG mainly bonded to chalcopyrite through hydrogen bonding. This difference was responsible for the excellent depression selectivity of FGG toward monoclinic pyrrhotite flotation and weak depression effect toward chalcopyrite flotation.展开更多
Monoclinic SrAl_(2)Si_(2)O_(8) ceramics for Sr immobilization were prepared by a liquid-phase sintering method.The sintering temperature,mineral phase composition,microstructure,flexural strength,bulk density,and Sr i...Monoclinic SrAl_(2)Si_(2)O_(8) ceramics for Sr immobilization were prepared by a liquid-phase sintering method.The sintering temperature,mineral phase composition,microstructure,flexural strength,bulk density,and Sr ion leaching characteristics of the SrAl_(2)Si_(2)O_(8) ceramics were investigated.A crystalline monoclinic SrAl_(2)Si_(2)O_(8) phase formed through liquid-phase sintering at 1223 K.The introduction of four flux agents(B_(2)O_(3),CaO·2B_(2)O_(3),SrO·2B_(2)O_(3),and BaO·2B_(2)O_(3))to the SrAl_(2)Si_(2)O_(8) ceramics not only reduced the densification temperature and decreased the volatilization of Sr during high-temperature sintering but also impacted the mechanical properties of the ceramics.Product consistency tests showed that the leaching concentration of Sr ions in the sample with flux agent B_(2)O_(3) was the lowest,whereas that of Sr ions in the sample with flux agent BaO·2B_(2)O_(3) was the highest.These results show that the leaching concentration of Sr ions depends largely on the amorphous phase in the ceramics.Meanwhile,the formation of mineral analog ceramics containing Sr is an important factor to improve Sr immobilization.展开更多
The room temperature stabled monoclinic KNbO3 nanowires were found to act as photocatalyst for photocatalytic methane production and dye degradation in this work. Higher activities have been observed for monoclinic ph...The room temperature stabled monoclinic KNbO3 nanowires were found to act as photocatalyst for photocatalytic methane production and dye degradation in this work. Higher activities have been observed for monoclinic phase compared to the reference(orthorhombic phase). In the photoreduction of CO2 reaction, the monoclinic KNbO3 nanowires exhibited a CH4 evolution rate of 0.025 μmol·g-1·h-1, which was higher than 0.021 μmol·g-1·h-1 of orthorhombic KNbO3 nanowires. In the photodegradation of rhodamine B(Rh B), almost all the Rh B were degraded after 90 min light illumination for monoclinic KNbO3 nanowires. But for orthorhombic KNbO3 nanowires, the concentration of Rh B only decreased to 62% of the initial value.展开更多
This paper studies the propagation of horizontally polarized shear waves in an internal magnetoelastic monoclinic stratum with irregularity in lower interface. The stratum is sandwiched between two magnetoelastic mono...This paper studies the propagation of horizontally polarized shear waves in an internal magnetoelastic monoclinic stratum with irregularity in lower interface. The stratum is sandwiched between two magnetoelastic monoclinic semi-infinite media. Dispersion equation is obtained in a closed form. In the absence of magnetic field and irregularity of the medium, the dispersion equation agrees with the equation of classical case in three layered media. The effects of magnetic field and size of irregularity on the phase velocity are depicted by means of graphs.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
The burgeoning two-dimensional(2D)layered materials provide a powerful strategy to realize efficient light-emitting devices.Among them,gallium telluride(Ga Te)nanoflakes,showing strong photoluminescence(PL)emission fr...The burgeoning two-dimensional(2D)layered materials provide a powerful strategy to realize efficient light-emitting devices.Among them,gallium telluride(Ga Te)nanoflakes,showing strong photoluminescence(PL)emission from multilayer to bulk crystal,relax the stringent fabrication requirements of nanodevices.However,detailed knowledge on the optical properties of Ga Te varies as layer thickness is still missing.Here we perform thickness-dependent PL and Raman spectra,as well as temperature-dependent PL spectra of Ga Te nanoflakes.Spectral analysis reveals a spectroscopic signature for the coexistence of both the monoclinic and hexagonal phases in Ga Te nanoflakes.To understand the experimental results,we propose a crystal structure where the hexagonal phase is on the top and bottom of nanoflakes while the monoclinic phase is in the middle of the nanoflakes.On the basis of temperature-dependent PL spectra,the optical gap of the hexagonal phase is determined to be 1.849 eV,which can only survive under temperature higher than 200 K with the increasing phonon population.Furthermore,the strength of exciton-phonon interaction of the hexagonal phase is estimated to be 1.24 me V/K.Our results prove the coexistence of dual crystalline phases in multilayer Ga Te nanoflakes,which may provoke further exploration of phase transformation in Ga Te materials,as well as new applications in 2D light-emitting diodes and heterostructure-based optoelectronics.展开更多
The enthalpy of reaction for the decomposition of monoclinic ammonium paratungstate,(NH_4 )_10 H_2, W_12 O_424H_2 O(s), was measured using a HT-1000 calorimeter. From the experimentalresults, the standard enthalpy of ...The enthalpy of reaction for the decomposition of monoclinic ammonium paratungstate,(NH_4 )_10 H_2, W_12 O_424H_2 O(s), was measured using a HT-1000 calorimeter. From the experimentalresults, the standard enthalpy of formation of ammonium paratlingstate at 298.15 K is obtained.展开更多
A new phase of Gd_(2-x)Na_xCuO_4 was synthesized by direct precipitation from the mixture of Gd_2O_3 and CuO in the molten KOH/NaOH/KNO_3 solution at temperature as low as 280℃. The resulting precipitate was characte...A new phase of Gd_(2-x)Na_xCuO_4 was synthesized by direct precipitation from the mixture of Gd_2O_3 and CuO in the molten KOH/NaOH/KNO_3 solution at temperature as low as 280℃. The resulting precipitate was characterized by using SEM, XRD, EDX, XPS and magnetic method. The XRD data indicate that the precipitated Gd_(2-x)Na_xCuO_4 is monoclinic with lattice parameters a=8.6816, b=3.7233. c=6.0796. a=γ=90', 0=108.75° and V=186. 13.展开更多
The structural relaxation, electronic structures, formation energies and transition energy levels of monoclinic HfO2 with neutral and charged oxygen vacancies have been studied using the first principles calculation b...The structural relaxation, electronic structures, formation energies and transition energy levels of monoclinic HfO2 with neutral and charged oxygen vacancies have been studied using the first principles calculation based on density-functional theory and generalized gradient approximation. The results show that oxygen vacancies with different charge states can be formed in m-HfO2 under both oxygen-rich and oxygen-poor conditions. Especially, lower formation energy is obtained in poor oxygen environment. In the presence of oxygen vacancies with different charge states, extra levels can be observed at different positions in the band gap. And the most stable charge states are obtained for varying Fermi levels in the HfO2 band gap. It is found that oxygen vacancy in m-HfO2 has a negative-U behavior.展开更多
Delft molecular mechanics minimization has been performed for the study on the structures of monoclinic MFI and H[Al]ZSM 5. The results were compared with those from quantum chemistry and other force field calculation...Delft molecular mechanics minimization has been performed for the study on the structures of monoclinic MFI and H[Al]ZSM 5. The results were compared with those from quantum chemistry and other force field calculations. For the minimization of H[Al]ZSM 5, significant geometric rearrangements have been investigated in the local environments of Brnsted acidic sites, which resulted from the isomorphous substitution of Al for Si atoms in MFI framework.展开更多
This paper deals with the study of propagation of G type waves along the plane surface at the interface of two different types of media. The upper medium is taken as monoclinic magnetoelastic layer whereas the lower h...This paper deals with the study of propagation of G type waves along the plane surface at the interface of two different types of media. The upper medium is taken as monoclinic magnetoelastic layer whereas the lower half-space is inhomogeneous isotropic. Dispersion equation and condition for maximum energy flow near the surface are obtained in compact form. The dispersion equation is in assertion with the classical Love-type wave equation for the isotropic case. Effect of magnetic field and inhomogeneity on phase velocity and variation of group velocity with scaled wave number has been depicted by means of graphs. It is observed that inhomogenetity decreases phase velocity and the magnetic field has the favouring effect. A comparative study for the case of isotropic layer and monoclinic layer over the same isotropic inhomogeneous half space has been made through graphs.展开更多
The anisotropic properties and applications ofβ-gallium oxide(β-Ga_(2)O_(3))are comprehensively reviewed.All the anisotropic properties are essentially resulted from the anisotropic crystal structure.The process flo...The anisotropic properties and applications ofβ-gallium oxide(β-Ga_(2)O_(3))are comprehensively reviewed.All the anisotropic properties are essentially resulted from the anisotropic crystal structure.The process flow of how to exfoliate nanoflakes from bulk material is introduced.Anisotropic optical properties,including optical bandgap,Raman and photolumines-cence characters are comprehensively reviewed.Three measurement configurations of angle-resolved polarized Raman spec-tra(ARPRS)are reviewed,with Raman intensity formulas calculated with Raman tensor elements.The method to obtain the Raman tensor elements of phonon modes through experimental fitting is also introduced.In addition,the anisotropy in elec-tron mobility and affinity are discussed.The applications,especially polarization photodetectors,based onβ-Ga_(2)O_(3)were summa-rized comprehensively.Three kinds of polarization detection mechanisms based on material dichroism,1D morphology and metal-grids are discussed in-depth.This review paper provides a framework for anisotropic optical and electric properties ofβ-Ga_(2)O_(3),as well as the applications based on these characters,and is expected to lead to a wider discussion on this topic.展开更多
The piezoelectric strain of K_(0.5)Na_(0.5)NbO_(3)-based lead-free ceramic at different temperatures was studied.The Rayleigh analysis shows that the intrinsic and extrinsic contributions are increased at temperature ...The piezoelectric strain of K_(0.5)Na_(0.5)NbO_(3)-based lead-free ceramic at different temperatures was studied.The Rayleigh analysis shows that the intrinsic and extrinsic contributions are increased at temperature from 173 to 298 K.In addition,a monoclinic phase structure was observed at 83 K.The results of phase field simulation show that the temperature dependent microstructure evolution is a function of the local structure size.This work contributes to understanding the structure and properties relationship of the multi-cations doped KNN-based piezoelectric ceramics as a function of temperature.展开更多
Monoclinicα-MoP_(2),with the OsGe2-type structure(space group C2/m,Z=4)and lattice parameters a=8.7248(11)Å,b=3.2322(4)Å,c=7.4724(9)Å,andβ=119.263°,was synthesized under a pressure of 4~GPa at a ...Monoclinicα-MoP_(2),with the OsGe2-type structure(space group C2/m,Z=4)and lattice parameters a=8.7248(11)Å,b=3.2322(4)Å,c=7.4724(9)Å,andβ=119.263°,was synthesized under a pressure of 4~GPa at a temperature between 1100℃and 1200℃.The structure ofα-MoP_(2) and its relationship to other transition metal diphosphides are discussed.Surprisingly,the ambient pressure phase orthorhombicβ-MoP_(2)(space group Cmc21)is denser in structure thanα-MoP_(2).Room-temperature high-pressure x-ray diffraction studies exclude the possibility of phase transition fromβ-MoP_(2) to α-MoP_(2),suggesting thatα-MoP_(2) is a stable phase at ambient conditions;this is also supported by the total energy and phonon calculations.展开更多
The electrochemical interaction between galena and monoclinic pyrrhotite was investigated to examine its impact on the physical and chemical properties of the mineral micro-surface.This investigation employed techniqu...The electrochemical interaction between galena and monoclinic pyrrhotite was investigated to examine its impact on the physical and chemical properties of the mineral micro-surface.This investigation employed techniques such as electrochemistry,metal ion stripping,X-ray photoelectron spectroscopy,and quantum chemistry.The electrochemical test results demonstrate that the galena surface in the electro-couple system exhibits a lower electrostatic potential and higher electrochemical activity compared to the monoclinic pyrrhotite surface,rendering it more susceptible to oxidation dissolution.Monoclinic pyrrhotite significantly amplifies the corrosion rate of the galena surface.Mulliken charge population calculations indicate that electrons are consistently transferred from galena to monoclinic pyrrhotite,with the number of electron transfers on the mineral surface increasing as the interaction distance decreases.The analysis of state density revealed a shift in the surface state density of galena towards lower energy levels,resulting in decreased reactivity and increased difficulty for the reagent to adsorb onto the mineral surface.Conversely,monoclinic pyrrhotite exhibited an opposite trend.The X-ray photoelectron spectroscopy(XPS)test results indicate that galvanic interaction leads to the formation of hydrophilic substances,PbS_(x)O_(y) and Pb(OH)_(2),on the surface of galena.Additionally,the surface of monoclinic pyrrhotite not only adsorbs Pb^(2+)but also undergoes S^(0) formation,thereby augmenting its hydrophobic nature.展开更多
基金Project(52202455)supported by the National Natural Science Foundation of ChinaProject(23A0017)supported by the Key Project of Scientific Research Project of Hunan Provincial Department of Education,China。
文摘In order to overcome the limitations of traditional microperforated plate with narrow sound absorption bandwidth and a single structure,two multi-cavity composite sound-absorbing materials were designed based on the shape of monoclinic crystals:uniaxial oblique structure(UOS)and biaxial oblique structure(BOS).Through finite element simulation and experimental research,the theoretical models of UOS and BOS were verified,and their sound absorption mechanisms were revealed.At the same time,the influence of multi-cavity composites on sound absorption performance was analyzed based on the theoretical model,and the influence of structural parameters on sound absorption performance was discussed.The research results show that,in the range of 100-2000 Hz,UOS has three sound absorption peaks and BOS has five sound absorption peaks.The frequency range of the half-absorption bandwidth(α>0.5)of UOS and BOS increases by 242% and 229%,respectively.Compared with traditional microperforated sound-absorbing structures,the series and parallel hybrid methods significantly increase the sound-absorbing bandwidth of the sound-absorbing structure.This research has guiding significance for noise control and has broad application prospects in the fields of transportation,construction,and mechanical design.
基金Project supported by the Open Foundation of Guangxi Key Laboratory for Advanced Materials and Manufacturing Technology,China
文摘Electronic structures of monoclinic and hexagonal pyrrhotite were studied using density functional theory method,together with their flotation behavior. The main contribution of monoclinic pyrrhotite is mainly from Fe 3d, while that of hexagonal pyrrhotite is from Fe 3d, Fe 3p and S 3s. The hexagonal pyrrhotite is more reactive than monoclinic pyrrhotite because of large density of states near the Fermi level. The hexagonal pyrrhotite shows antiferromagnetism. S—Fe bonds mainly exist in monoclinic pyrrhotite as the covalent bonds, while hexagonal pyrrhotite has no covalency. The main contributions of higest occupied molecular orbital(HOMO) and lowest unoccupied molecular obital(LUMO) for monoclinic pyrrhotite come from S and Fe. The main contribution of HOMO for hexagonal pyrrhotite comes from Fe, while that of LUMO comes from S. The coefficient of Fe atom is much larger than that of S atom of HOMO for hexagonal pyrrhotite, which contributes to the adsorption of Ca OH+ on the surface of hexagonal pyrrhotite when there is lime. As a result, lime has the inhibitory effect on the floatation of hexagonal pyrrhotite and the coefficient of Fe is very close to that of S for monoclinic pyrrhotite. Therefore, the existence of S prevents the adsorption of Ca OH+on the surface of monoclinic pyrrhotite, which leads to less inhibitory effect on the flotation of monoclinic pyrrhotite.
文摘In this article, a method of high order, staggered grid, finite difference was used to model snapshots of seismic wave propagation and multi-azimuth surface seismic records in viscoelastic cracked monoclinic media. The modeling results clearly show the anisotropy caused by the crack fill material and the viscoelastic wave field through the monoclinic media. Summarizing the regularity of seismic records for different azimuths, this study is a significant attempt to understand the wave fields propagated in real media and to propose a more rational theoretical model for the future.
基金the National Key Scientific Research Project,China(Nos.2018YFC1901601,2018YFC1901602)the Fundamental Research Funds for the Central Universities of Central South University,China(No.2021zzts0307)+2 种基金the National Natural Science Foundation of China(No.51804340)the Innovation-driven Plan of Central South University,China(No.2018CX036)the Collaborative Innovation Center for Clean and Efficient Utilization of Strategic Metal Mineral Resources,China,and Key Laboratory of Hunan Province for Clean and Efficient Utilization of Strategic Calcium-containing Mineral Resources,China(No.2018TP1002).
文摘The sulfide passivation film produced on the surface seriously prevents further reaction in the process of using monoclinic pyrrhotite(MPr)to treat heavy metal ions in wastewater.Ultrasonic technology was introduced to assist MPr to recover the copper ions.XPS result proves that CuS products exist on the surface of MPr.XRD and SEM results show that the CuS on the particles’surface is stripped under ultrasonic condition.The kinetics results indicate that the reaction under both conventional and ultrasonic conditions conform to the Avrami model.The reaction process changes from diffusion control to chemical reaction control under the ultrasonic condition as the solid layer is stripped off.The presence of ultrasonic significantly reduces the acidity and temperature required for the reaction and enhances the utilization efficiency of MPr;by controlling the amount of MPr,the removal rates of copper and arsenic in copper smelting dust leachate exceed 99%and 95%,respectively.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11347199,11072225,10874141,and 10974160)the Specialized Research Fund for Doctoral Program of Higher Education of China(Grant No.20130184120028)+1 种基金the National Basic Research Program of China(GrantNo.2011CB808201)the Fundamental Research Funds for the Central Universities,China(Grant Nos.SWJTU112T23 and 2682013CX054)
文摘First-principles calculations of structural, electronic, optical, elastic, mechanical properties, and Born effective charges of monoclinic HfO2 are performed with the plane-wave pseudopotential technique based on the density-functional theory. The calculated structural properties are consistent with the previous theoretical and experimental results. The electronic structure reveals that monoclinic HfO2 has an indirect band gap. The analyses of density of states and Mulliken charges show mainly covalent nature in Hf-O bonds. Optical properties, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and optical conductivity each as a function of photon energy are calculated and show an optical anisotropy. Moreover, the independent elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, compressibility, Lam6 constant, sound velocity, Debye temperature, and Born effective charges of monoclinic HfO2 are obtained, which may help to understand monoclinic HfO2 for future work.
基金support of the National Key Technology R&D Program of China(No.2015BAB12B02)the Science and Technology Planning Project Guangdong Province,China(No.2013B090800016)
文摘The flotation separation of chalcopyrite from monoclinic pyrrhotite using food-grade guar gum(FGG) as a depressant was studied through flotation tests, kinetic studies, dynamic potential measurements, adsorption experiments, and infrared spectral analyses. The microflotation results showed that the flotation separation of chalcopyrite from monoclinic pyrrhotite could not be realized by adding mixed aerofloat(CSU11) alone. The depressant FGG exhibited a selective depression effect on monoclinic pyrrhotite by controlling the pulp pH range from 5.0 to 6.0, with a maximum floatability variation of 79.36% in the presence of CSU11. The flotation kinetics, zeta-potential, adsorption, and infrared spectroscopy studies revealed that the FGG could absorb more strongly on the surface of monoclinic pyrrhotite than on the surface of chalcopyrite. In addition, the results revealed that the interaction of FGG with the monoclinic pyrrhotite surface was governed primarily by strong chemisorption, whereas FGG mainly bonded to chalcopyrite through hydrogen bonding. This difference was responsible for the excellent depression selectivity of FGG toward monoclinic pyrrhotite flotation and weak depression effect toward chalcopyrite flotation.
基金This work was financially supported by the National Natural Science Foundation of China(No.11605116).
文摘Monoclinic SrAl_(2)Si_(2)O_(8) ceramics for Sr immobilization were prepared by a liquid-phase sintering method.The sintering temperature,mineral phase composition,microstructure,flexural strength,bulk density,and Sr ion leaching characteristics of the SrAl_(2)Si_(2)O_(8) ceramics were investigated.A crystalline monoclinic SrAl_(2)Si_(2)O_(8) phase formed through liquid-phase sintering at 1223 K.The introduction of four flux agents(B_(2)O_(3),CaO·2B_(2)O_(3),SrO·2B_(2)O_(3),and BaO·2B_(2)O_(3))to the SrAl_(2)Si_(2)O_(8) ceramics not only reduced the densification temperature and decreased the volatilization of Sr during high-temperature sintering but also impacted the mechanical properties of the ceramics.Product consistency tests showed that the leaching concentration of Sr ions in the sample with flux agent B_(2)O_(3) was the lowest,whereas that of Sr ions in the sample with flux agent BaO·2B_(2)O_(3) was the highest.These results show that the leaching concentration of Sr ions depends largely on the amorphous phase in the ceramics.Meanwhile,the formation of mineral analog ceramics containing Sr is an important factor to improve Sr immobilization.
基金supported by the National Basic Research Program of China(973 Program,2013CB632400)the Priority Academic Program Development of Jiangsu Higher Education Institutionsthe National Natural Science Foundation of China(Nos.51272102 and 21103070)
文摘The room temperature stabled monoclinic KNbO3 nanowires were found to act as photocatalyst for photocatalytic methane production and dye degradation in this work. Higher activities have been observed for monoclinic phase compared to the reference(orthorhombic phase). In the photoreduction of CO2 reaction, the monoclinic KNbO3 nanowires exhibited a CH4 evolution rate of 0.025 μmol·g-1·h-1, which was higher than 0.021 μmol·g-1·h-1 of orthorhombic KNbO3 nanowires. In the photodegradation of rhodamine B(Rh B), almost all the Rh B were degraded after 90 min light illumination for monoclinic KNbO3 nanowires. But for orthorhombic KNbO3 nanowires, the concentration of Rh B only decreased to 62% of the initial value.
基金supported by the Department of Science and Technology of New Delhi(No.SR/S4/MS:436/07)
文摘This paper studies the propagation of horizontally polarized shear waves in an internal magnetoelastic monoclinic stratum with irregularity in lower interface. The stratum is sandwiched between two magnetoelastic monoclinic semi-infinite media. Dispersion equation is obtained in a closed form. In the absence of magnetic field and irregularity of the medium, the dispersion equation agrees with the equation of classical case in three layered media. The effects of magnetic field and size of irregularity on the phase velocity are depicted by means of graphs.
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.
基金supported by the National Natural Science Foundation of China(No.91950109 and 61875109)the Natural Science Foundation of Shanxi Province(No.201901D111010(ZD))Postgraduate Education Innovation Project of Shanxi Province(No.2019SY052 and No.2020BY022)。
文摘The burgeoning two-dimensional(2D)layered materials provide a powerful strategy to realize efficient light-emitting devices.Among them,gallium telluride(Ga Te)nanoflakes,showing strong photoluminescence(PL)emission from multilayer to bulk crystal,relax the stringent fabrication requirements of nanodevices.However,detailed knowledge on the optical properties of Ga Te varies as layer thickness is still missing.Here we perform thickness-dependent PL and Raman spectra,as well as temperature-dependent PL spectra of Ga Te nanoflakes.Spectral analysis reveals a spectroscopic signature for the coexistence of both the monoclinic and hexagonal phases in Ga Te nanoflakes.To understand the experimental results,we propose a crystal structure where the hexagonal phase is on the top and bottom of nanoflakes while the monoclinic phase is in the middle of the nanoflakes.On the basis of temperature-dependent PL spectra,the optical gap of the hexagonal phase is determined to be 1.849 eV,which can only survive under temperature higher than 200 K with the increasing phonon population.Furthermore,the strength of exciton-phonon interaction of the hexagonal phase is estimated to be 1.24 me V/K.Our results prove the coexistence of dual crystalline phases in multilayer Ga Te nanoflakes,which may provoke further exploration of phase transformation in Ga Te materials,as well as new applications in 2D light-emitting diodes and heterostructure-based optoelectronics.
文摘The enthalpy of reaction for the decomposition of monoclinic ammonium paratungstate,(NH_4 )_10 H_2, W_12 O_424H_2 O(s), was measured using a HT-1000 calorimeter. From the experimentalresults, the standard enthalpy of formation of ammonium paratlingstate at 298.15 K is obtained.
文摘A new phase of Gd_(2-x)Na_xCuO_4 was synthesized by direct precipitation from the mixture of Gd_2O_3 and CuO in the molten KOH/NaOH/KNO_3 solution at temperature as low as 280℃. The resulting precipitate was characterized by using SEM, XRD, EDX, XPS and magnetic method. The XRD data indicate that the precipitated Gd_(2-x)Na_xCuO_4 is monoclinic with lattice parameters a=8.6816, b=3.7233. c=6.0796. a=γ=90', 0=108.75° and V=186. 13.
基金supported by the National Natural Science Foundation of China (No.51202196)the Northwestern Polytechnical University (NPU) Foundation for Fundamental Research (No.JC201111)+1 种基金the Research Fund of the State Key Laboratory of Solidification Processing (NWPU,(No.58-TZ-2011)the 111 Project (No.B08040)
文摘The structural relaxation, electronic structures, formation energies and transition energy levels of monoclinic HfO2 with neutral and charged oxygen vacancies have been studied using the first principles calculation based on density-functional theory and generalized gradient approximation. The results show that oxygen vacancies with different charge states can be formed in m-HfO2 under both oxygen-rich and oxygen-poor conditions. Especially, lower formation energy is obtained in poor oxygen environment. In the presence of oxygen vacancies with different charge states, extra levels can be observed at different positions in the band gap. And the most stable charge states are obtained for varying Fermi levels in the HfO2 band gap. It is found that oxygen vacancy in m-HfO2 has a negative-U behavior.
文摘Delft molecular mechanics minimization has been performed for the study on the structures of monoclinic MFI and H[Al]ZSM 5. The results were compared with those from quantum chemistry and other force field calculations. For the minimization of H[Al]ZSM 5, significant geometric rearrangements have been investigated in the local environments of Brnsted acidic sites, which resulted from the isomorphous substitution of Al for Si atoms in MFI framework.
文摘This paper deals with the study of propagation of G type waves along the plane surface at the interface of two different types of media. The upper medium is taken as monoclinic magnetoelastic layer whereas the lower half-space is inhomogeneous isotropic. Dispersion equation and condition for maximum energy flow near the surface are obtained in compact form. The dispersion equation is in assertion with the classical Love-type wave equation for the isotropic case. Effect of magnetic field and inhomogeneity on phase velocity and variation of group velocity with scaled wave number has been depicted by means of graphs. It is observed that inhomogenetity decreases phase velocity and the magnetic field has the favouring effect. A comparative study for the case of isotropic layer and monoclinic layer over the same isotropic inhomogeneous half space has been made through graphs.
基金supported by the National Natural Science Foundation of China(Grant No.61505109)Youth Innovative Talents Attracting and Cultivating Plan of Colleges and Universities in Shandong Province(No.21)+1 种基金Youth Innovation Team of colleges and universities in Shandong Province(Grant No.2022KJ223)Shandong Provincial Natural Science Foundation(Grant No.ZR2021QF020).
文摘The anisotropic properties and applications ofβ-gallium oxide(β-Ga_(2)O_(3))are comprehensively reviewed.All the anisotropic properties are essentially resulted from the anisotropic crystal structure.The process flow of how to exfoliate nanoflakes from bulk material is introduced.Anisotropic optical properties,including optical bandgap,Raman and photolumines-cence characters are comprehensively reviewed.Three measurement configurations of angle-resolved polarized Raman spec-tra(ARPRS)are reviewed,with Raman intensity formulas calculated with Raman tensor elements.The method to obtain the Raman tensor elements of phonon modes through experimental fitting is also introduced.In addition,the anisotropy in elec-tron mobility and affinity are discussed.The applications,especially polarization photodetectors,based onβ-Ga_(2)O_(3)were summa-rized comprehensively.Three kinds of polarization detection mechanisms based on material dichroism,1D morphology and metal-grids are discussed in-depth.This review paper provides a framework for anisotropic optical and electric properties ofβ-Ga_(2)O_(3),as well as the applications based on these characters,and is expected to lead to a wider discussion on this topic.
基金Founded by the National Natural Science Foundation of China (Nos.U1806221 and 51932006)the Instruction&Development Zone of Shandong Province (2018ZCQZB01 and 2019ZCQZB03)。
文摘The piezoelectric strain of K_(0.5)Na_(0.5)NbO_(3)-based lead-free ceramic at different temperatures was studied.The Rayleigh analysis shows that the intrinsic and extrinsic contributions are increased at temperature from 173 to 298 K.In addition,a monoclinic phase structure was observed at 83 K.The results of phase field simulation show that the temperature dependent microstructure evolution is a function of the local structure size.This work contributes to understanding the structure and properties relationship of the multi-cations doped KNN-based piezoelectric ceramics as a function of temperature.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.92065201,11874264,and 11974154)the Starting Grant of ShanghaiTech University and Analytical Instrumentation Center,SPST,ShanghaiTech University (Grant No.SPST-AIC10112914)support from the Natural Science Foundation of Shandong Province,China (Grant No.ZR2022MA004)。
文摘Monoclinicα-MoP_(2),with the OsGe2-type structure(space group C2/m,Z=4)and lattice parameters a=8.7248(11)Å,b=3.2322(4)Å,c=7.4724(9)Å,andβ=119.263°,was synthesized under a pressure of 4~GPa at a temperature between 1100℃and 1200℃.The structure ofα-MoP_(2) and its relationship to other transition metal diphosphides are discussed.Surprisingly,the ambient pressure phase orthorhombicβ-MoP_(2)(space group Cmc21)is denser in structure thanα-MoP_(2).Room-temperature high-pressure x-ray diffraction studies exclude the possibility of phase transition fromβ-MoP_(2) to α-MoP_(2),suggesting thatα-MoP_(2) is a stable phase at ambient conditions;this is also supported by the total energy and phonon calculations.
基金supported by the National Key Research and Development Program Project(No.2022YFC2904504).
文摘The electrochemical interaction between galena and monoclinic pyrrhotite was investigated to examine its impact on the physical and chemical properties of the mineral micro-surface.This investigation employed techniques such as electrochemistry,metal ion stripping,X-ray photoelectron spectroscopy,and quantum chemistry.The electrochemical test results demonstrate that the galena surface in the electro-couple system exhibits a lower electrostatic potential and higher electrochemical activity compared to the monoclinic pyrrhotite surface,rendering it more susceptible to oxidation dissolution.Monoclinic pyrrhotite significantly amplifies the corrosion rate of the galena surface.Mulliken charge population calculations indicate that electrons are consistently transferred from galena to monoclinic pyrrhotite,with the number of electron transfers on the mineral surface increasing as the interaction distance decreases.The analysis of state density revealed a shift in the surface state density of galena towards lower energy levels,resulting in decreased reactivity and increased difficulty for the reagent to adsorb onto the mineral surface.Conversely,monoclinic pyrrhotite exhibited an opposite trend.The X-ray photoelectron spectroscopy(XPS)test results indicate that galvanic interaction leads to the formation of hydrophilic substances,PbS_(x)O_(y) and Pb(OH)_(2),on the surface of galena.Additionally,the surface of monoclinic pyrrhotite not only adsorbs Pb^(2+)but also undergoes S^(0) formation,thereby augmenting its hydrophobic nature.