Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional th...Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional theory(DFT).The calculated incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of As impurity.As a result of incorporated Au,the covalence levels of the S—Fe and S—S bonds are changed,and the tonicity of Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite,which would change the natural flotability of pyrite.The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type.The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level,which enhances the formation and the adsorption stability of dixanthogen during pyrite flotation.The DOS results reveal that the stability and depression difficulty level of pyrites increases in the following order:Fe_(32)S_(63)As<Fe_(32)S_(64)<Fe_(32)S_(63)As Au<Fe_(32)S_(64)Au.展开更多
The intersection is a widely used traffic line structure from the shallow tunnel to the deep roadway,and determining the subsidence hidden danger area of the roof is the key to its stability control.However,applying t...The intersection is a widely used traffic line structure from the shallow tunnel to the deep roadway,and determining the subsidence hidden danger area of the roof is the key to its stability control.However,applying traditional maximum equivalent span beam(MESB)theory to determine deformation range,peak point,and angle influence poses a challenge.Considering the overall structure of the intersection roof,the maximum equivalent triangular plate(METP)theory is proposed,and its geometric parameter calculation formula and deflection calculation formula are obtained.The application of the two theories in 18 models with different intersection angles,roadway types,and surrounding rock lithology is verified by numerical analysis.The results show that:1)The METP structure of the intersection roof established by the simulation results of each model successfully determined the location of the roof’s high displacement zone;2)The area comparison method of the METP theory can be reasonably explained:①The roof subsidence of the intersection decreases with the increase of the intersection angle;②The roof subsidence at the intersection of different roadway types has a rectangular type>arch type>circular type;③The roof subsidence of the intersection with weak surrounding rock is significantly larger than that of the intersection with hard surrounding rock.According to the application results of the two theories,the four advantages of the METP theory are compared and clarified in the basic assumptions,mechanical models,main viewpoints,and mechanism analysis.The large deformation inducement of the intersection roof is then explored.The J 2 peak area of the roof drives the large deformation of the area,the peak point of which is consistent with the center of gravity position of the METP.Furthermore,the change in the range of this peak is consistent with the change law of the METP’s area.Hence,this theory clarifies the large deformation area of the intersection roof,which provides a clear guiding basis for its initial support design,mid-term monitoring,and late local reinforcement.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
Considering the serious coal and rock dynamic disasters around the main slip plane called F16 in the coal mining area) of Henan Yima(China) thrust nappe structure,the mechanical genesis of the Yima thrust nappe struct...Considering the serious coal and rock dynamic disasters around the main slip plane called F16 in the coal mining area) of Henan Yima(China) thrust nappe structure,the mechanical genesis of the Yima thrust nappe structure was studied comprehensively using geomechanics,fault mechanics,elastic mechanics,and Coulomb's law of friction.First,using the centrifugal inertia force of Earth's rotation as a source,a mechanical model of N-S compression superimposed with W-E reverse torsion was established to explain the formation of the early Yima coal basin and Jurassic Yima Group coal measures.Second,an equation for the ultimate stress in the forming stage of F16 was derived using the plastic slip-line field theory and the parabolic Mohr failure criterion.Moreover,the distribution of ultimate stress and the geometric characteristics of the fault profile were obtained using the field model parameters.Finally,the stress field of F16 and the mechanical genesis of the large-scale reverse thrust sheet were discussed based on elastic mechanics theory and Coulomb's law of friction.The results show that the tectonic framework of the early Yima coal basin and the formation pattern of Jurassic Yima Group coal measures given by the model are consistent with the in-situ explorations.The geometric characteristics of the fault profile obtained by numerical calculation can better reflect the shape of F16 in its forming stage,and the mechanical genesis of the large-scale reverse thrust sheet also concurred with the field situations.Thus,this work can provide a foundation for further studies on the genesis of the thrust nappe structure,the mechanism of rock bursts induced by F16,and the characteristics of the residual stress field in the Yima mining area.展开更多
The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory(DFT) within generalized gradient approximation(GGA).Th...The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory(DFT) within generalized gradient approximation(GGA).The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS) were presented.The calculated energy band structures show that both YZnAsO and LaZnAsO are indirect gap semiconductors with band gap of 1.173 1 eV and 1.166 5 eV,respectively.The DOS and PDOS show the hybridization of Y-O/La-O atom orbits and Zn-As atom orbits.The dielectric function,reflectivity,absorption coefficient,refractive index,electron energy-loss function and optical conductivity were presented in an energy range from 0 to 25 eV for discussing the optical properties of YZnAsO and LaZnAsO.展开更多
In the structural design of the high pier,in order to analyze the strength and structure stability,the pier was often considered a thin-walled structure.Elastoplastic incremental theory was used to establish the model...In the structural design of the high pier,in order to analyze the strength and structure stability,the pier was often considered a thin-walled structure.Elastoplastic incremental theory was used to establish the model of elastoplastic stability of high pier.By considering the combined action of pile,soil and pier together,the destabilization bearing capacity was calculated by using 3-D finite element method(3-D FEM) for piers with different pile and section height.Meanwhile,the equivalent stress in different sections of pier was computed and the processor of destabilization was discussed.When the pier is lower,the bearing capacity under mutual effect of pile,soil and pier is less than the situation when mutual effect is not considered;when the pier is higher,their differences are not conspicuous.Along with the increase of the cross-sectional height,the direction of destabilization bearing capacity is varied and the ultimate capacity is buildup.The results of a stability analysis example are almost identical with the practice.展开更多
It is shown that the 3d5(4X) 4s(5X)of 4s satellites ,except to the coupling between 3d54s(7,5S) and 3p→ 3d transition ,plays a key role on the magnitude of photoionization of 4s cross section .The coupled equation me...It is shown that the 3d5(4X) 4s(5X)of 4s satellites ,except to the coupling between 3d54s(7,5S) and 3p→ 3d transition ,plays a key role on the magnitude of photoionization of 4s cross section .The coupled equation methodis improvedto calculate this resonance by including these channels .The results of calculations are compared with the experimental data from 4 6eV to 5 6eV photon energies,which are in good agreement with the experiment.展开更多
Investigating natural-inspired applications is a perennially appealing subject for scientists. The current increase in the speed of natural-origin structure growth may be linked to their superior mechanical properties...Investigating natural-inspired applications is a perennially appealing subject for scientists. The current increase in the speed of natural-origin structure growth may be linked to their superior mechanical properties and environmental resilience. Biological composite structures with helicoidal schemes and designs have remarkable capacities to absorb impact energy and withstand damage. However, there is a dearth of extensive study on the influence of fiber redirection and reorientation inside the matrix of a helicoid structure on its mechanical performance and reactivity. The present study aimed to explore the static and transient responses of a bio-inspired helicoid laminated composite(B-iHLC) shell under the influence of an explosive load using an isomorphic method. The structural integrity of the shell is maintained by a viscoelastic basis known as the Pasternak foundation, which encompasses two coefficients of stiffness and one coefficient of damping. The equilibrium equations governing shell dynamics are obtained by using Hamilton's principle and including the modified first-order shear theory,therefore obviating the need to employ a shear correction factor. The paper's model and approach are validated by doing numerical comparisons with respected publications. The findings of this study may be used in the construction of military and civilian infrastructure in situations when the structure is subjected to severe stresses that might potentially result in catastrophic collapse. The findings of this paper serve as the foundation for several other issues, including geometric optimization and the dynamic response of similar mechanical structures.展开更多
基金Projects(51504109,51504107)supported by the National Natural Science Foundation of China
文摘Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional theory(DFT).The calculated incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of As impurity.As a result of incorporated Au,the covalence levels of the S—Fe and S—S bonds are changed,and the tonicity of Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite,which would change the natural flotability of pyrite.The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type.The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level,which enhances the formation and the adsorption stability of dixanthogen during pyrite flotation.The DOS results reveal that the stability and depression difficulty level of pyrites increases in the following order:Fe_(32)S_(63)As<Fe_(32)S_(64)<Fe_(32)S_(63)As Au<Fe_(32)S_(64)Au.
基金Project(52204164)supported by the National Natural Science Foundation of ChinaProject(2021QNRC001)supported by the Young Elite Scientists Sponsorship Program by CAST,China。
文摘The intersection is a widely used traffic line structure from the shallow tunnel to the deep roadway,and determining the subsidence hidden danger area of the roof is the key to its stability control.However,applying traditional maximum equivalent span beam(MESB)theory to determine deformation range,peak point,and angle influence poses a challenge.Considering the overall structure of the intersection roof,the maximum equivalent triangular plate(METP)theory is proposed,and its geometric parameter calculation formula and deflection calculation formula are obtained.The application of the two theories in 18 models with different intersection angles,roadway types,and surrounding rock lithology is verified by numerical analysis.The results show that:1)The METP structure of the intersection roof established by the simulation results of each model successfully determined the location of the roof’s high displacement zone;2)The area comparison method of the METP theory can be reasonably explained:①The roof subsidence of the intersection decreases with the increase of the intersection angle;②The roof subsidence at the intersection of different roadway types has a rectangular type>arch type>circular type;③The roof subsidence of the intersection with weak surrounding rock is significantly larger than that of the intersection with hard surrounding rock.According to the application results of the two theories,the four advantages of the METP theory are compared and clarified in the basic assumptions,mechanical models,main viewpoints,and mechanism analysis.The large deformation inducement of the intersection roof is then explored.The J 2 peak area of the roof drives the large deformation of the area,the peak point of which is consistent with the center of gravity position of the METP.Furthermore,the change in the range of this peak is consistent with the change law of the METP’s area.Hence,this theory clarifies the large deformation area of the intersection roof,which provides a clear guiding basis for its initial support design,mid-term monitoring,and late local reinforcement.
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.
基金Project(2010CB226805) supported by the National Basic Research Program of ChinaProject(CXLX13-949) supported by the Research and Innovation Project for College Graduates of Jiangsu Province,China+1 种基金Project(51174285) supported by the National Natural Science Foundation of ChinaProject(SZBF2011-6-B35) supported by the Priority Academic Program Development of Jiangsu Higher Education Institutions,China
文摘Considering the serious coal and rock dynamic disasters around the main slip plane called F16 in the coal mining area) of Henan Yima(China) thrust nappe structure,the mechanical genesis of the Yima thrust nappe structure was studied comprehensively using geomechanics,fault mechanics,elastic mechanics,and Coulomb's law of friction.First,using the centrifugal inertia force of Earth's rotation as a source,a mechanical model of N-S compression superimposed with W-E reverse torsion was established to explain the formation of the early Yima coal basin and Jurassic Yima Group coal measures.Second,an equation for the ultimate stress in the forming stage of F16 was derived using the plastic slip-line field theory and the parabolic Mohr failure criterion.Moreover,the distribution of ultimate stress and the geometric characteristics of the fault profile were obtained using the field model parameters.Finally,the stress field of F16 and the mechanical genesis of the large-scale reverse thrust sheet were discussed based on elastic mechanics theory and Coulomb's law of friction.The results show that the tectonic framework of the early Yima coal basin and the formation pattern of Jurassic Yima Group coal measures given by the model are consistent with the in-situ explorations.The geometric characteristics of the fault profile obtained by numerical calculation can better reflect the shape of F16 in its forming stage,and the mechanical genesis of the large-scale reverse thrust sheet also concurred with the field situations.Thus,this work can provide a foundation for further studies on the genesis of the thrust nappe structure,the mechanism of rock bursts induced by F16,and the characteristics of the residual stress field in the Yima mining area.
基金Project(50474051) supported by the National Natural Science Foundation of China
文摘The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory(DFT) within generalized gradient approximation(GGA).The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS) were presented.The calculated energy band structures show that both YZnAsO and LaZnAsO are indirect gap semiconductors with band gap of 1.173 1 eV and 1.166 5 eV,respectively.The DOS and PDOS show the hybridization of Y-O/La-O atom orbits and Zn-As atom orbits.The dielectric function,reflectivity,absorption coefficient,refractive index,electron energy-loss function and optical conductivity were presented in an energy range from 0 to 25 eV for discussing the optical properties of YZnAsO and LaZnAsO.
基金Project(06JJ5080) supported by the Hunan Natural Science Foundation of ChinaProject(05026B) supported by the Young Science Foundation of Central South University of Forestry and Technology
文摘In the structural design of the high pier,in order to analyze the strength and structure stability,the pier was often considered a thin-walled structure.Elastoplastic incremental theory was used to establish the model of elastoplastic stability of high pier.By considering the combined action of pile,soil and pier together,the destabilization bearing capacity was calculated by using 3-D finite element method(3-D FEM) for piers with different pile and section height.Meanwhile,the equivalent stress in different sections of pier was computed and the processor of destabilization was discussed.When the pier is lower,the bearing capacity under mutual effect of pile,soil and pier is less than the situation when mutual effect is not considered;when the pier is higher,their differences are not conspicuous.Along with the increase of the cross-sectional height,the direction of destabilization bearing capacity is varied and the ultimate capacity is buildup.The results of a stability analysis example are almost identical with the practice.
文摘It is shown that the 3d5(4X) 4s(5X)of 4s satellites ,except to the coupling between 3d54s(7,5S) and 3p→ 3d transition ,plays a key role on the magnitude of photoionization of 4s cross section .The coupled equation methodis improvedto calculate this resonance by including these channels .The results of calculations are compared with the experimental data from 4 6eV to 5 6eV photon energies,which are in good agreement with the experiment.
文摘Investigating natural-inspired applications is a perennially appealing subject for scientists. The current increase in the speed of natural-origin structure growth may be linked to their superior mechanical properties and environmental resilience. Biological composite structures with helicoidal schemes and designs have remarkable capacities to absorb impact energy and withstand damage. However, there is a dearth of extensive study on the influence of fiber redirection and reorientation inside the matrix of a helicoid structure on its mechanical performance and reactivity. The present study aimed to explore the static and transient responses of a bio-inspired helicoid laminated composite(B-iHLC) shell under the influence of an explosive load using an isomorphic method. The structural integrity of the shell is maintained by a viscoelastic basis known as the Pasternak foundation, which encompasses two coefficients of stiffness and one coefficient of damping. The equilibrium equations governing shell dynamics are obtained by using Hamilton's principle and including the modified first-order shear theory,therefore obviating the need to employ a shear correction factor. The paper's model and approach are validated by doing numerical comparisons with respected publications. The findings of this study may be used in the construction of military and civilian infrastructure in situations when the structure is subjected to severe stresses that might potentially result in catastrophic collapse. The findings of this paper serve as the foundation for several other issues, including geometric optimization and the dynamic response of similar mechanical structures.
