A multiple monopole （or multipole） method based on the generalized mul- tipole technique （GMT） is proposed to calculate the band structures of scalar waves in two-dimensional phononic crystals which are composed o...A multiple monopole （or multipole） method based on the generalized mul- tipole technique （GMT） is proposed to calculate the band structures of scalar waves in two-dimensional phononic crystals which are composed of arbitrarily shaped cylinders embedded in a host medium. In order to find the eigenvalues of the problem, besides the sources used to expand the wave field, an extra monopole source is introduced which acts as the external excitation. By varying the frequency of the excitation, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and sweeping the boundary of the irreducible first Brillouin zone, the band structure is obtained. Some numerical examples are presented to validate the proposed method.展开更多
Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green＇s function theory. The computed direct band...Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green＇s function theory. The computed direct band gap of the perfect anatase bulk is 4.3 eV, far larger than the experimental optical absorption edge （3.2 eV）. We found that this can be ascribed to the inherent defects in anatase which drag the conduction band （CB） edge down. The occupied band-gap states induced by these defects locate close to the CB edge, exclud- ing the possible contribution of these bulk defects to the deep band-gap state below CB as observed in experiments.展开更多
Soil-rock mixtures containing macropore(SRMCM)is a kind of geological material with special mechanical properties.Located in the project area of Lenggu hydropower station on the Yalong River,Sichuan Province,China,the...Soil-rock mixtures containing macropore(SRMCM)is a kind of geological material with special mechanical properties.Located in the project area of Lenggu hydropower station on the Yalong River,Sichuan Province,China,there is an extremely unstable Mahe talus slide with a total volume of nearly160 million cubic meters,which is mainly composed of SRMCM.The study on the mechanical properties of SRMCM is of great significance for the engineering construction and safe operation.In this paper,laboratory tests and discrete element numerical tests based on three-dimensional scanning technology were conducted to study the influence of stone content,stone size,and the angle of the macropore structure on shear characteristics of SRMCM.The failure mechanism of SRMCM was discussed from a microscopic perspective.This work explains the internal mechanism of the influence of stone content,stone size,and the angle of the macropore structure on the strength of SRMCM through the microscopic level of stone rotation,force chain distribution,and crack propagation.As the macropore structure that intersects with the preset shear plane at a large angle could act as a skeleton-like support to resist the shear force,the fracture of the weak cemented surface of soil and stone in the macropore structure is an important cause of SRMCM destruction.展开更多
We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). In the absence of experimental data on ...We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). In the absence of experimental data on these properties, except for the bulk modulus, these results are predictions. Our calculations utilized the Ceperley and Alder local density approximation (LDA) potential and the linear combination of Gaussian orbitals (LCGO). The key difference between our computations and other previous ab-initio DFT ones stems from our use of successively larger basis sets, in consecutive, self-consistent calculations, to attain the ground state of the material. We predicted an indirect (Γ-X) band gap of 3.278 eV for a room temperature lattice constant of 5.200Å. We obtained a predicted low temperature indirect (Γ-X) band gap of 3.512 eV, using the equilibrium lattice constant of 5.183Å. We found a theoretical value of 79.76 GPa for the bulk modulus;it agrees very well with the experimental finding of 78 ±3.7 GPa.展开更多
The electronic structures of TiAl-2M(M=V, Nb, Ta, Cr, Mo, W,Mn) alloy have been investigated using EHT band calculation method. Their bandstructures and average prperties have been obtained. The results show that dopi...The electronic structures of TiAl-2M(M=V, Nb, Ta, Cr, Mo, W,Mn) alloy have been investigated using EHT band calculation method. Their bandstructures and average prperties have been obtained. The results show that doping thetransition metal elements can effectively change the band structure and enable the alloysystem to show the stronger metallic feature. The dopants of V, Cr and Mn increase s-orbital component of Ti and Al in bonding orbital, therefore, there is more sphericalelectronic clound and weakly directional bonds in the crystal, which improve the duictil-ity of the alloy, Nb or Ta makes stronger bonding with Ti and Al, which improvestrength and oxidation resistance of the alloy.展开更多
The factors affecting one dimensional （1D） and two dimensional （2D） photonic crystals （PhCs） are systemically analyzed in this paper by numerical simulation. Transfer matrix method （TMM） is employed for 1D PCs...The factors affecting one dimensional （1D） and two dimensional （2D） photonic crystals （PhCs） are systemically analyzed in this paper by numerical simulation. Transfer matrix method （TMM） is employed for 1D PCs, both finite difference time domain method （FDTD） and plane wave expansion method （PWE） are employed for 2D PCs. The result shows that the photonic bandgaps （PBG） are directly affected by crystal type, crystal lattice constant, modulation of refractive index and periodicity, and it is should be useful for design of different type photonic crystals with the required PBG and functional devices. Finally, as an example, a near-IR 1D PCs narrow filter was designed.展开更多
The zincblende ternary alloys Tl_xGa_（1-x） As（0 〈 x 〈 1） are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation....The zincblende ternary alloys Tl_xGa_（1-x） As（0 〈 x 〈 1） are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys,16-atom supercells with the 2 × 2 × 2 dimensions are used and the dependency of the lattice parameter, bulk modulus,electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_（1-x） As alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.展开更多
基金supported by the National Natural Science Foundation of China(Nos.51178037 and10632020)the German Research Foundation(DFG)(Nos.ZH 15/11-1 and ZH 15/16-1)+1 种基金the International Bureau of the German Federal Ministry of Education and Research(BMBF)(No.CHN11/045)the National Basic Research Program of China(No.2010CB732104)
文摘A multiple monopole （or multipole） method based on the generalized mul- tipole technique （GMT） is proposed to calculate the band structures of scalar waves in two-dimensional phononic crystals which are composed of arbitrarily shaped cylinders embedded in a host medium. In order to find the eigenvalues of the problem, besides the sources used to expand the wave field, an extra monopole source is introduced which acts as the external excitation. By varying the frequency of the excitation, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and sweeping the boundary of the irreducible first Brillouin zone, the band structure is obtained. Some numerical examples are presented to validate the proposed method.
文摘Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green＇s function theory. The computed direct band gap of the perfect anatase bulk is 4.3 eV, far larger than the experimental optical absorption edge （3.2 eV）. We found that this can be ascribed to the inherent defects in anatase which drag the conduction band （CB） edge down. The occupied band-gap states induced by these defects locate close to the CB edge, exclud- ing the possible contribution of these bulk defects to the deep band-gap state below CB as observed in experiments.
基金funded by the National Natural Science Foundation of China(Grant No.41672258)the Land and Resources Science&Technology Project of Jiangsu Province(Grant No.2018045)。
文摘Soil-rock mixtures containing macropore(SRMCM)is a kind of geological material with special mechanical properties.Located in the project area of Lenggu hydropower station on the Yalong River,Sichuan Province,China,there is an extremely unstable Mahe talus slide with a total volume of nearly160 million cubic meters,which is mainly composed of SRMCM.The study on the mechanical properties of SRMCM is of great significance for the engineering construction and safe operation.In this paper,laboratory tests and discrete element numerical tests based on three-dimensional scanning technology were conducted to study the influence of stone content,stone size,and the angle of the macropore structure on shear characteristics of SRMCM.The failure mechanism of SRMCM was discussed from a microscopic perspective.This work explains the internal mechanism of the influence of stone content,stone size,and the angle of the macropore structure on the strength of SRMCM through the microscopic level of stone rotation,force chain distribution,and crack propagation.As the macropore structure that intersects with the preset shear plane at a large angle could act as a skeleton-like support to resist the shear force,the fracture of the weak cemented surface of soil and stone in the macropore structure is an important cause of SRMCM destruction.
文摘We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). In the absence of experimental data on these properties, except for the bulk modulus, these results are predictions. Our calculations utilized the Ceperley and Alder local density approximation (LDA) potential and the linear combination of Gaussian orbitals (LCGO). The key difference between our computations and other previous ab-initio DFT ones stems from our use of successively larger basis sets, in consecutive, self-consistent calculations, to attain the ground state of the material. We predicted an indirect (Γ-X) band gap of 3.278 eV for a room temperature lattice constant of 5.200Å. We obtained a predicted low temperature indirect (Γ-X) band gap of 3.512 eV, using the equilibrium lattice constant of 5.183Å. We found a theoretical value of 79.76 GPa for the bulk modulus;it agrees very well with the experimental finding of 78 ±3.7 GPa.
文摘The electronic structures of TiAl-2M(M=V, Nb, Ta, Cr, Mo, W,Mn) alloy have been investigated using EHT band calculation method. Their bandstructures and average prperties have been obtained. The results show that doping thetransition metal elements can effectively change the band structure and enable the alloysystem to show the stronger metallic feature. The dopants of V, Cr and Mn increase s-orbital component of Ti and Al in bonding orbital, therefore, there is more sphericalelectronic clound and weakly directional bonds in the crystal, which improve the duictil-ity of the alloy, Nb or Ta makes stronger bonding with Ti and Al, which improvestrength and oxidation resistance of the alloy.
基金Sponsored by the Ministerial Level Advanced Research Foundation (1006513002060)
文摘The factors affecting one dimensional （1D） and two dimensional （2D） photonic crystals （PhCs） are systemically analyzed in this paper by numerical simulation. Transfer matrix method （TMM） is employed for 1D PCs, both finite difference time domain method （FDTD） and plane wave expansion method （PWE） are employed for 2D PCs. The result shows that the photonic bandgaps （PBG） are directly affected by crystal type, crystal lattice constant, modulation of refractive index and periodicity, and it is should be useful for design of different type photonic crystals with the required PBG and functional devices. Finally, as an example, a near-IR 1D PCs narrow filter was designed.
文摘The zincblende ternary alloys Tl_xGa_（1-x） As（0 〈 x 〈 1） are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys,16-atom supercells with the 2 × 2 × 2 dimensions are used and the dependency of the lattice parameter, bulk modulus,electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_（1-x） As alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.
