SUMMARYA 3D distinct lattice spring model (DLSM) is proposed where matter is discretized into individual particles linked by springs. The presented model is different from the conventional lattice spring models where a shear spring is introduced to model the multibody force by evaluating the spring deformation from the local strain rather than the particle displacement. By doing this, the proposed model can represent the diversity of Poisson's ratio without violating the rotational invariance. The local strain of the spring is calculated through a least square method which makes the model possessing meshless properties. Because of this and explicitly representing the microstructure, DLSM is able to model dynamic fracturing problems and can be used to study the microstructure influences. The material parameters inputted in the model is the conventional material parameters, e.g. the elastic modules and the Poisson's ratio. Relationships between microscopic spring parameters and macroscopic material constants are derived based on the Cauchy-Born rules and the hyperelastic theory. Numerical examples are presented to show the abilities and properties of DLSM in modeling elastic and dynamic failure problems.
S U M M A R YRock joints are often filled with weak medium, for example, saturated clay or sand, of viscoelastic nature. Their effects on wave propagation can be modelled as displacement and stress discontinuity conditions. The viscoelastic behaviour of the filled joint can be described by either the Kelvin or the Maxwell models. The analytical solutions for wave propagation across a single joint are derived in this paper by accounting for the incident angle, the nondimensional joint stiffness, the non-dimensional joint viscosity and the acoustic impedance ratio of the filled joint. It is shown that the viscoelastic behaviour results in dissipation of wave energy and frequency dependence of the reflection and transmission coefficients. Based on curve fitting of the experimental data of P-wave propagation across a single joint filled with saturated sand, both the Kelvin and Maxwell models are found to reproduce the behaviour of the filled joint, in terms of the amplitude and frequency contents. Then, wave transmission across a filled joint set is studied with the virtual wave source method and the scattering matrix method, where multiple wave reflections among joints are taken into account. It is shown that the non-dimensional joint spacing and the number of joints have significant effects on the transmission coefficients.
The geometries, stabilities, and electronic properties of TiSin (n=2-15) clusters with different spin configurations have been systematically investigated by using density-functional theory approach at B3LYP/LanL2DZ level. According to the optimum TiSin clusters, the equilibrium site of Ti atom gradually moves from convex to surface, and to a concave site as the number of Si atom increases from 2 to 15. When n=12, the Ti atom in TiSi12 completely falls into the center of the Si outer frame, forming metal-encapsulated Si cages, which can be explained by using 16-electron rule. On the basis of the optimized geometries, various energetic properties are calculated for the most stable isomers of TiSin clusters, including the average binding energy, the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gap, fragmentation energy, and the second-order difference of energy. It is found that at size n=6,8,12 the clusters are more stable than neighboring ones. According to the Mulliken charge population analysis, charges always transfer from Si atoms to Ti atom. Furthermore, the HOMO-LUMO gaps of the most stable TiSin clusters are usually smaller than those of Sin clusters.
The structural and electronic properties of Au(m)Ag(n) binary clusters (2 < or = m + n < or = 8) have been investigated by density functional theory with relativistic effective core potentials. The results indicate that Au atoms tend to occupy the surface of Au(m)Ag(n) clusters (n > or = 2 and m > or = 2). As a result, segregation of small or big bimetallic clusters can be explained according to the atomic mass. The binding energies of the most stable Au(m)Ag(n) clusters increase with increasing m+n. The vertical ionization potentials of the most stable Au(m)Ag(n) clusters show odd-even oscillations with changing m+n. The possible dissociation channels of the clusters considered are also discussed.
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