Sharif Digital Repository

One of the most popular constitutive rules that correlate the continuum and atomic properties in multi-scale models is the Cauchy–Born (CB) hypothesis. Based on this constitutive law of continuum media, it assumes that all atoms follow the deformation subjected to the boundary of crystal. In this paper, the validity and failure of CB hypothesis are investigated for the silicon nano-structure by comparison of the continuum and atomic properties. In the atomistic level, the stresses and position of atoms are calculated using the molecular dynamics (MD) simulation based on the Tersoff inter-atomic potential. The stresses and strains are compared between the atomistic and continuous media to... 

In this paper, a three-invariant cap model is developed for the isotropic-kinematic hardening and associated plasticity of granular materials. The model is based on the concepts of elasticity and plasticity theories together with an associated flow rule and a work hardening law for plastic deformations of granulars. The hardening rule is defined by its decomposition into the isotropic and kinematic material functions. The constitutive elasto-plastic matrix and its components are derived by using the definition of yield surface, material functions and non-linear elastic behavior, as function of hardening parameters. The model assessment and procedure for determination of material parameters... 

In nano-structures, the influence of surface effects on the properties of material is highly important because the ratio of surface to volume at the nano-scale level is much higher than that of the macro-scale level. In this paper, a novel temperature-dependent multi-scale model is presented based on the modified boundary Cauchy-Born (MBCB) technique to model the surface, edge, and corner effects in nano-scale materials. The Lagrangian finite element formulation is incorporated into the heat transfer analysis to develop the thermo-mechanical finite element model. The temperature-related Cauchy-Born hypothesis is implemented by using the Helmholtz free energy to evaluate the temperature... 

In this article, a novel approach is presented for the concurrent coupling of continuum-atomistic model in the nano-mechanical behavior of atomic structures. The study is focused on the static concurrent multi-scale simulation, which is able to effectively capture the surface effects intrinsic in the molecular mechanics modeling. The Hamiltonian approach is applied to combine the continuum and molecular models with the same weight in the overlapping domain. A Lagrange-multiplier method is employed over the overlapping domain for coupling the continuum nodal displacement with the atomic lattice deformation. A multiple-step algorithm is developed to decouple the solution process in the atomic... 

In this paper, a new multi-scale technique is developed for concurrent coupling of atomistic-continuum domains in modeling nano-mechanical behavior of atomic structures. A Lagrange multiplier method is employed over an overlapping domain to coupling the continuum nodal velocities with atomic lattice velocities. The Hamiltonian method is applied to combine the continuum and molecular Hamiltonians with the same weight in the overlapping domain. The mass and stiffness matrices of the continuum domain are obtained using a linear bridging map of the atomic lattice displacement laid underneath the continuum grid to the element displacements. Numerical examples are performed by presenting the... 

In this paper, an application of Arbitrary Lagrangian-Eulerian (ALE) method is presented in plasticity behavior of pressure-sensitive material, with special reference to large deformation analysis of powder compaction process. In ALE technique, the reference configuration is used for describing the motion, instead of material configuration in Lagrangian, and spatial configuration in Eulerian formulation. The convective term is used to reflect the relative motion between the mesh and the material. Each time-step is divided into the Lagrangian phase and Eulerian phase. The convection term is neglected in the material phase, which is identical to a time-step in a standard Lagrangian analysis.... 

In this paper, an application of arbitrary Lagrangian-Eulerian method is presented in plasticity behavior of pressure-sensitive material, with special reference to large deformation analysis of powder compaction process. In ALE technique, the convective term is used to reflect the relative motion between the mesh and the material. The convection term is neglected in the material phase, which is identical to a time-step in a standard Lagrangian analysis. The stresses and plastic internal variables are converted to account the relative mesh-material motion in the convection phase. The ALE formulation is then performed within the framework of a three-invariant cap plasticity model in order to... 

The band gap offset is an effect of coordination numbers (CNs) of atom reduction at the edge of transversal cross-section of Silicon nanowires (SiNWs). In this paper, a hierarchical multi-scale technique is developed to model the edge effect on the band gap shift of SiNWs since the geometric effect is dominant in the energy gap due to the appearance of strain in the self-equilibrium state. The multi-scale model is performed based on the molecular dynamics approach and finite element method for the micro- (atomistic) and macro-scale levels, respectively. The Cauchy–Born (CB) hypothesis is used to relate the atomic positions to the continuum field through the deformation gradient. Finally, the... 

In this paper we introduce some general necessary conditions for the existence of graph homomorphisms, which hold in both directed and undirected cases. Our method is a combination of Diaconis and Saloff–Coste comparison technique for Markov chains and a generalization of Haemers interlacing theorem. As some applications, we obtain a necessary condition for the spanning subgraph problem, which also provides a generalization of a theorem of Mohar (1992) as a necessary condition for Hamiltonicity. In particular, in the case that the range is a Cayley graph or an edge-transitive graph, we obtain theorems with a corollary about the existence of homomorphisms to cycles. This, specially, provides... 

In this paper we introduce a chromatic parameter, called the fixing chromatic number, which is related to unique colourability of graphs, in the sense that it measures how one can embed the given graph G in G∪Kt by adding edges between G and Kt to make the whole graph uniquely t-colourable. We study some basic properties of this parameter as well as its relationships to some other well-known chromatic numbers as the acyclic chromatic number. We compute the fixing chromatic number of some graph products by applying a modified version of the exponential graph construction  

In this paper, we apply some new algebraic no-homomorphism theorems in conjunction with some new chromatic parameters to estimate the circular chromatic number of graphs. To show the applicability of the general results, as a couple of examples, we generalize a well known inequality for the fractional chromatic number of graphs and we also show that the circular chromatic number of the graph obtained from the Petersen graph by excluding one vertex is equal to 3. Also, we focus on the Johnson–Holroyd–Stahl conjecture about the circular chromatic number of Kneser graphs and we propose an approach to this conjecture. In this regard, we introduce a new related conjecture on Kneser graphs and we... 

We introduce two necessary conditions for the existence of graph homomorphisms based on the concepts of density and power graph. As corollaries, we obtain a lower bound for the fractional chromatic number, and we set forward elementary proofs of the facts that the circular chromatic number of the Petersen graph is equal to three and the fact that the Coxeter graph is a core  

The effect of temperature on the noncontact atomic force microscopy (NC-AFM) surface imaging is investigated with the aid of molecular dynamics (MD) analysis based on the Sutton-Chen (SC) interatomic potential. Particular attention is devoted to the tip and sample flexibility at different temperatures. When a gold coated probe is brought close to the Au (001) surface at high temperatures, the tip and surface atoms are pulled together and their distance becomes smaller. The tip and sample atoms displacement varies in the different environment temperatures and this leads to the different interaction forces. Along this line, to study the effect of temperature on the resulting images, we have...