Nonequilibrium statistical theory of fracture is a theory of fracture that macromechanical quantities can be derived from the microscopic atomic mechanism of microcrack(or microvoid)evolution kinetcs by means of noneq...Nonequilibrium statistical theory of fracture is a theory of fracture that macromechanical quantities can be derived from the microscopic atomic mechanism of microcrack(or microvoid)evolution kinetcs by means of nonequilibrium statistical physical concepts and methods. The microcrack evolution equation is the central equation in the theory.The coefficents of the equation, the microcrack growth rate and the microcrack nucleation rate,come from microscopic atomic mechanism.The solution of the equation connects with macromechanical quantities by the model of the weakest chain. All the other formulas and quantities, for instance, distribution function,fracture probability, reliability, failure rate and macromechanical quantities such as strength, toughness, life etc. and their statistical distribution function and statistical fluctuation are derived in a unified fashion and expressed by a few physical parameters. This theory can be widely applied to various kinds of fracture, such as the brittle, fatigue, delayed and environmental fracture of metals and structural ceramics. The theoretical framework of this theory is given in this paper.展开更多
The microscopic moleeular theory for electron transfer in a model solvent ishahr developed. The nonlinear response of the solvent molecules is be computedquanitatively in a new way. Adopting computer simulation daa an...The microscopic moleeular theory for electron transfer in a model solvent ishahr developed. The nonlinear response of the solvent molecules is be computedquanitatively in a new way. Adopting computer simulation daa and choosingappropriate reaction coordinae, a reasonable free energy dinram is constructed and thercorganhaion energy for the product state is calculated.展开更多
In order to study the influence of microstructural texture on the growth of short fatigue cracks in metals, the nonequilibrium statistical theory of fatigue fracture correlating a microscopic mechanism with the macros...In order to study the influence of microstructural texture on the growth of short fatigue cracks in metals, the nonequilibrium statistical theory of fatigue fracture correlating a microscopic mechanism with the macroscopic properties is modified to take into consideration the microstructural features of a material, thereby allowing a rationalisation of the experimental data of short fatigue crack growth and long fatigue crack growth. The nonequilibrium statistical theory thus developed relates the growth of cracks with a dislocation mechanism to simulate short fatigue crack growth with the long fatigue crack growth behaviour and predicts the fatigue crack growth rates throughout the fatigue lifetime. The results is finally compared with that of other fatigue theories.展开更多
According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spe...According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is deduced. Furthermore, the lowest transition of p-nitroaniline （pNA） in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of -0.99 eV is obtained for π→π^＊ transition in water, which is in good agreement with the available experimental result of -0.98 eV.展开更多
The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green＇s function. We mainly focus on the spin re...The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green＇s function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias,and electron spin. Those unique properties make them potential candidates for a logical nanocircuit.展开更多
By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Th...By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Three kinds of adsorption sites including the hollow, bridge and top sites are studied. The two forms of this molecule, namely the open form and the closed form, can reversibly switch from each other upon photoexcitation. Their transmission spectra are remarkably distinctive. Theoretical results show that the current of the closed form is always significantly larger than that of the open form for all three adsorption sites, which promises this system as possibly one of the good candidates for optical switches due to its unique advantage, and which may have some potential applications in the future molecular circuit.展开更多
文摘Nonequilibrium statistical theory of fracture is a theory of fracture that macromechanical quantities can be derived from the microscopic atomic mechanism of microcrack(or microvoid)evolution kinetcs by means of nonequilibrium statistical physical concepts and methods. The microcrack evolution equation is the central equation in the theory.The coefficents of the equation, the microcrack growth rate and the microcrack nucleation rate,come from microscopic atomic mechanism.The solution of the equation connects with macromechanical quantities by the model of the weakest chain. All the other formulas and quantities, for instance, distribution function,fracture probability, reliability, failure rate and macromechanical quantities such as strength, toughness, life etc. and their statistical distribution function and statistical fluctuation are derived in a unified fashion and expressed by a few physical parameters. This theory can be widely applied to various kinds of fracture, such as the brittle, fatigue, delayed and environmental fracture of metals and structural ceramics. The theoretical framework of this theory is given in this paper.
文摘The microscopic moleeular theory for electron transfer in a model solvent ishahr developed. The nonlinear response of the solvent molecules is be computedquanitatively in a new way. Adopting computer simulation daa and choosingappropriate reaction coordinae, a reasonable free energy dinram is constructed and thercorganhaion energy for the product state is calculated.
文摘In order to study the influence of microstructural texture on the growth of short fatigue cracks in metals, the nonequilibrium statistical theory of fatigue fracture correlating a microscopic mechanism with the macroscopic properties is modified to take into consideration the microstructural features of a material, thereby allowing a rationalisation of the experimental data of short fatigue crack growth and long fatigue crack growth. The nonequilibrium statistical theory thus developed relates the growth of cracks with a dislocation mechanism to simulate short fatigue crack growth with the long fatigue crack growth behaviour and predicts the fatigue crack growth rates throughout the fatigue lifetime. The results is finally compared with that of other fatigue theories.
基金ACKNOWLEDGMENTS This work was supported Science Foundation of China by the National Natural （No.91016002）.
文摘According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is deduced. Furthermore, the lowest transition of p-nitroaniline （pNA） in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of -0.99 eV is obtained for π→π^＊ transition in water, which is in good agreement with the available experimental result of -0.98 eV.
基金Project supported by the National Basic Research Program of China(Grants No.2011CB921602)the National Natural Science Foundation of China(Grants No.20121318158)
文摘The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green＇s function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias,and electron spin. Those unique properties make them potential candidates for a logical nanocircuit.
基金supported by the National Natural Science Foundation of China (Grant No. 11004156)the National Basic Research Program of China (Grant No. 2009CB929204)+1 种基金the Education Department Foundation of Shaanxi Province, China (Grant No. 09JK461)the Fundament Research of Xi’an Polytechnic University (Grant No. 09XG09)
文摘By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Three kinds of adsorption sites including the hollow, bridge and top sites are studied. The two forms of this molecule, namely the open form and the closed form, can reversibly switch from each other upon photoexcitation. Their transmission spectra are remarkably distinctive. Theoretical results show that the current of the closed form is always significantly larger than that of the open form for all three adsorption sites, which promises this system as possibly one of the good candidates for optical switches due to its unique advantage, and which may have some potential applications in the future molecular circuit.
