The preforms with high SiC volume fraction （〉50%） were successfully fabricated by two bonding methods. Moreover, the dimensional change, compressive strength, and microstructure of SiC preforms were investigated, a...The preforms with high SiC volume fraction （〉50%） were successfully fabricated by two bonding methods. Moreover, the dimensional change, compressive strength, and microstructure of SiC preforms were investigated, and the bonding mechanism among SiC particulates in preforms was also discussed. Results show that, after heating to 1 100 ~C and holding for 2 h, a uniform and interconnected structure in the SiC preforms can be obtained by using starch, stearic acid, and graphite respectively as the pore-forming agents, which benefits the subsequent infiltration by the molten metals. More neck-like-jointing among SiC particulate by using graphite as the pore-forming agent improves the dimensional accuracy and compressive strength of the preform. Besides, the properties of the preforms by the binder bonding are better than those by the oxidation bonding, which is mainly because the mixed neck-like-jointing and binder at high temperature provide effective bonding together.展开更多
The distinct element method（DEM） incorporated with a novel bond contact model was applied in this paper to shed light on the microscopic physical origin of macroscopic behaviors of weathered rock, and to achieve the...The distinct element method（DEM） incorporated with a novel bond contact model was applied in this paper to shed light on the microscopic physical origin of macroscopic behaviors of weathered rock, and to achieve the changing laws of microscopic parameters from observed decaying properties of rocks during weathering. The changing laws of macroscopic mechanical properties of typical rocks were summarized based on the existing research achievements. Parametric simulations were then conducted to analyze the relationships between macroscopic and microscopic parameters, and to derive the changing laws of microscopic parameters for the DEM model. Equipped with the microscopic weathering laws, a series of DEM simulations of basic laboratory tests on weathered rock samples was performed in comparison with analytical solutions. The results reveal that the relationships between macroscopic and microscopic parameters of rocks against the weathering period can be successfully attained by parametric simulations. In addition, weathering has a significant impact on both stressestrain relationship and failure pattern of rocks.展开更多
Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes...Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index（GII） and bond strain index（BSI）, are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII ＆ BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions.展开更多
A method, which can predict the valence band offsets at strained layer heterojunctions under different strain situations only by calculating band structures and deformation parameters of the bulk materials, is suggest...A method, which can predict the valence band offsets at strained layer heterojunctions under different strain situations only by calculating band structures and deformation parameters of the bulk materials, is suggested. The applicability of this method is verified by calculation of the valence band offsets at strained layer heterojuntions ,such as InP/InAs, InP/GaP, GaAs/InAs, GaP/GaAs and AlAs/InAs with various strain conditions.展开更多
By using a two-dimensional Monte-Carlo classical ensemble method, we investigate the double ionization（DI） process of the CS_2 molecule with different bond lengths in an 800-nm intense laser field. The double ioniza...By using a two-dimensional Monte-Carlo classical ensemble method, we investigate the double ionization（DI） process of the CS_2 molecule with different bond lengths in an 800-nm intense laser field. The double ionization probability presents a ＂knee＂ structure with equilibrium internuclear distance R = 2.9245 a.u.（a.u. is short for atomic unit）. As the bond length of CS increases, the DI probability is enhanced and the ＂knee＂ structure becomes less obvious. In addition,the momentum distribution of double ionized electrons is also investigated, which shows the momentum mostly distributed in the first and third quadrants with equilibrium internuclear distance R = 2.9245 a.u. As the bond length of CS increases,the electron momentum becomes evenly distributed in the four quadrants. Furthermore, the energy distributions and the corresponding trajectories of the double-ionized electrons versus time are also demonstrated, which show that the bond length of CS in the CS_2 molecule plays a key role in the DI process.展开更多
Inorganic solid electrolytes have distinguished advantages in terms of safety and stability, and are promising to substitute for conventional organic liquid electrolytes. However, low ionic conductivity of typical can...Inorganic solid electrolytes have distinguished advantages in terms of safety and stability, and are promising to substitute for conventional organic liquid electrolytes. However, low ionic conductivity of typical candidates is the key problem. As connective diffusion path is the prerequisite for high performance, we screen for possible solid electrolytes from the 2004 International Centre for Diffraction Data （ICDD） database by calculating conduction pathways using Bond Valence （BV） method. There are 109846 inorganic crystals in the 2004 ICDD database, and 5295 of them contain lithium. Except for those with toxic, radioactive, rare, or variable valence elements, 1380 materials are candidates for solid electrolytes. The rationality of the BV method is approved by comparing the existing solid electrolytes＇ conduction pathways we had calculated with those from ex- periments or first principle calculations. The implication for doping and substitution, two important ways to improve the conductivity, is also discussed. Among them LizCO3 is selected for a detailed comparison, and the pathway is reproduced well with that based on the density functional studies. To reveal the correlation between connectivity of pathways and conductivity, a/γ-LiAlO2 and Li2CO3 are investigated by the impedance spectrum as an example, and many experimental and theoretical studies are in process to indicate the relationship between property and structure. The BV method can calculate one material within a few minutes, providing an efficient way to lock onto targets from abundant data, and to investigate the struc- ture-property relationship systematically.展开更多
Inorganic solid electrolytes have obvious advantages on safety and electrochemical stability compared to organic liquid electrolytes,but the advance on high ionic conductivity of typical electrolytes is still undergoi...Inorganic solid electrolytes have obvious advantages on safety and electrochemical stability compared to organic liquid electrolytes,but the advance on high ionic conductivity of typical electrolytes is still undergoing.Although the first-principles calculation in the ion migration simulation is an important strategy to develop high-performance solid electrolyte,the process is very time-consuming.Here,we propose an effective method by combining the geometrical analysis and bond valance sum calculation to obtain an approximate minimum energy path preliminarily,in parallel to pave the way for the interoperability of low-precision and high-precision ion transport calculation.Taking a promising electrolyte Li_(3)PS_(4) as an example,we revisit its Li-ionic transport behavior.Our calculated Li-ion pathways and the activation energies(the corresponding values:1.09 eV vs.0.88 eV vs.0.86 eV)in γ-,β- and α-Li_(3)PS_(4) are consistent with the ones obtained from the first-principles calculations.The variations of the position of P-ions lead the rearrangement of the host PS_(4) tetrahedron,affecting the diffusion positions of Li-ions and further enabling high Li^(+) conductivity in β-Li_(3)PS_(4).展开更多
Crushing characteristics of single particles are the basis of granular material simulation with discrete element method(DEM).To improve the universality and precision of crushable DEM model,inhomogeneous stiffness and...Crushing characteristics of single particles are the basis of granular material simulation with discrete element method(DEM).To improve the universality and precision of crushable DEM model,inhomogeneous stiffness and strength properties are introduced into the bonded particle method,with which the Weibull distribution and size effect of particle strength can be reproduced without deleting elementary balls.The issues of particle strength and carrying capacity under complex contact conditions are investigated in this work by symmetric loading tests,asymmetric loading tests,and ball-ball loading tests.Results of numerical experiments indicate that particle carrying capacity is significantly influenced by coordination numbers,the symmetry of contact points,as well as the relative size of its neighbors.Contact conditions also show impact on single-particle crushing categories and the origin position of inner particle cracks.The existing stress indexes and assumptions of particle crushing criterion are proved to be inappropriate for general loading cases.Both the inherent inhomogeneity and contact conditions of particles should be taken into consideration in the simulation of granular materials.展开更多
基金Funded by the National Natural Science Foundation of China(No.51166011)Aviation Science Foundation(No.2012ZF56024)Key Laboratory for Microstructural Control of Metallic Materials of Jiangxi Province(Nanchang Hangkong University)(No.JW201423003)
文摘The preforms with high SiC volume fraction （〉50%） were successfully fabricated by two bonding methods. Moreover, the dimensional change, compressive strength, and microstructure of SiC preforms were investigated, and the bonding mechanism among SiC particulates in preforms was also discussed. Results show that, after heating to 1 100 ~C and holding for 2 h, a uniform and interconnected structure in the SiC preforms can be obtained by using starch, stearic acid, and graphite respectively as the pore-forming agents, which benefits the subsequent infiltration by the molten metals. More neck-like-jointing among SiC particulate by using graphite as the pore-forming agent improves the dimensional accuracy and compressive strength of the preform. Besides, the properties of the preforms by the binder bonding are better than those by the oxidation bonding, which is mainly because the mixed neck-like-jointing and binder at high temperature provide effective bonding together.
基金funded by the National Basic Research Programs of China(Grant Nos.2011CB013504 and 2014CB046901)the National Funds for Distinguished Young Scientists of China(Grant No.51025932)the National Nature Science Foundation of China(Grant No.41372272)
文摘The distinct element method（DEM） incorporated with a novel bond contact model was applied in this paper to shed light on the microscopic physical origin of macroscopic behaviors of weathered rock, and to achieve the changing laws of microscopic parameters from observed decaying properties of rocks during weathering. The changing laws of macroscopic mechanical properties of typical rocks were summarized based on the existing research achievements. Parametric simulations were then conducted to analyze the relationships between macroscopic and microscopic parameters, and to derive the changing laws of microscopic parameters for the DEM model. Equipped with the microscopic weathering laws, a series of DEM simulations of basic laboratory tests on weathered rock samples was performed in comparison with analytical solutions. The results reveal that the relationships between macroscopic and microscopic parameters of rocks against the weathering period can be successfully attained by parametric simulations. In addition, weathering has a significant impact on both stressestrain relationship and failure pattern of rocks.
基金Project supported by the National Natural Science Foundation of China(Grant No.51272027)
文摘Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index（GII） and bond strain index（BSI）, are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII ＆ BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions.
文摘A method, which can predict the valence band offsets at strained layer heterojunctions under different strain situations only by calculating band structures and deformation parameters of the bulk materials, is suggested. The applicability of this method is verified by calculation of the valence band offsets at strained layer heterojuntions ,such as InP/InAs, InP/GaP, GaAs/InAs, GaP/GaAs and AlAs/InAs with various strain conditions.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11574117 and11604131)
文摘By using a two-dimensional Monte-Carlo classical ensemble method, we investigate the double ionization（DI） process of the CS_2 molecule with different bond lengths in an 800-nm intense laser field. The double ionization probability presents a ＂knee＂ structure with equilibrium internuclear distance R = 2.9245 a.u.（a.u. is short for atomic unit）. As the bond length of CS increases, the DI probability is enhanced and the ＂knee＂ structure becomes less obvious. In addition,the momentum distribution of double ionized electrons is also investigated, which shows the momentum mostly distributed in the first and third quadrants with equilibrium internuclear distance R = 2.9245 a.u. As the bond length of CS increases,the electron momentum becomes evenly distributed in the four quadrants. Furthermore, the energy distributions and the corresponding trajectories of the double-ionized electrons versus time are also demonstrated, which show that the bond length of CS in the CS_2 molecule plays a key role in the DI process.
基金supported by the National Natural Science Foundation of China (Grant Nos. 11234013 and 51172274)the "Strategic Priority Research Program" of the Chinese Academy of Sciences (Grant No. XDA01010202)+1 种基金the National Basic Research Program of China (Grant No. 2012CB932900)the Project of Beijing Municipal Science & Technology Commission
文摘Inorganic solid electrolytes have distinguished advantages in terms of safety and stability, and are promising to substitute for conventional organic liquid electrolytes. However, low ionic conductivity of typical candidates is the key problem. As connective diffusion path is the prerequisite for high performance, we screen for possible solid electrolytes from the 2004 International Centre for Diffraction Data （ICDD） database by calculating conduction pathways using Bond Valence （BV） method. There are 109846 inorganic crystals in the 2004 ICDD database, and 5295 of them contain lithium. Except for those with toxic, radioactive, rare, or variable valence elements, 1380 materials are candidates for solid electrolytes. The rationality of the BV method is approved by comparing the existing solid electrolytes＇ conduction pathways we had calculated with those from ex- periments or first principle calculations. The implication for doping and substitution, two important ways to improve the conductivity, is also discussed. Among them LizCO3 is selected for a detailed comparison, and the pathway is reproduced well with that based on the density functional studies. To reveal the correlation between connectivity of pathways and conductivity, a/γ-LiAlO2 and Li2CO3 are investigated by the impedance spectrum as an example, and many experimental and theoretical studies are in process to indicate the relationship between property and structure. The BV method can calculate one material within a few minutes, providing an efficient way to lock onto targets from abundant data, and to investigate the struc- ture-property relationship systematically.
基金supported by the National Key Research and Development Program of China(Nos.2017YFB0701600)the National Natural Science Foundation of China(51622207,U1630134).
文摘Inorganic solid electrolytes have obvious advantages on safety and electrochemical stability compared to organic liquid electrolytes,but the advance on high ionic conductivity of typical electrolytes is still undergoing.Although the first-principles calculation in the ion migration simulation is an important strategy to develop high-performance solid electrolyte,the process is very time-consuming.Here,we propose an effective method by combining the geometrical analysis and bond valance sum calculation to obtain an approximate minimum energy path preliminarily,in parallel to pave the way for the interoperability of low-precision and high-precision ion transport calculation.Taking a promising electrolyte Li_(3)PS_(4) as an example,we revisit its Li-ionic transport behavior.Our calculated Li-ion pathways and the activation energies(the corresponding values:1.09 eV vs.0.88 eV vs.0.86 eV)in γ-,β- and α-Li_(3)PS_(4) are consistent with the ones obtained from the first-principles calculations.The variations of the position of P-ions lead the rearrangement of the host PS_(4) tetrahedron,affecting the diffusion positions of Li-ions and further enabling high Li^(+) conductivity in β-Li_(3)PS_(4).
基金the National Natural Science Foundation of China(No.11772117)for financial support.
文摘Crushing characteristics of single particles are the basis of granular material simulation with discrete element method(DEM).To improve the universality and precision of crushable DEM model,inhomogeneous stiffness and strength properties are introduced into the bonded particle method,with which the Weibull distribution and size effect of particle strength can be reproduced without deleting elementary balls.The issues of particle strength and carrying capacity under complex contact conditions are investigated in this work by symmetric loading tests,asymmetric loading tests,and ball-ball loading tests.Results of numerical experiments indicate that particle carrying capacity is significantly influenced by coordination numbers,the symmetry of contact points,as well as the relative size of its neighbors.Contact conditions also show impact on single-particle crushing categories and the origin position of inner particle cracks.The existing stress indexes and assumptions of particle crushing criterion are proved to be inappropriate for general loading cases.Both the inherent inhomogeneity and contact conditions of particles should be taken into consideration in the simulation of granular materials.
