Sharif Digital Repository

In this paper, the scattering of anti-plane shear waves in an infinite matrix containing a multi-coated nanofiber/nanotube is studied. Based on the fact that the surface to volume ratio for nano-size objects increases, the usual classical theories which generally neglect the surface/interface effects fail to provide reasonable results. Therefore, to analyze the problem the wave-function expansion method is coupled with the surface/interface elasticity theory. In order to provide some quantitative results through consideration of several examples, the knowledge of the relevant surface and/or interface properties of the corresponding constituent materials are required. For this reason, part of... 

In this paper, a novel multi-scale approach is developed for modeling of the surface effect in crystalline nano-structures. The technique is based on the Cauchy-Born hypothesis in which the strain energy density of the equivalent continua is calculated by means of inter-atomic potentials. The notion of introducing the surface effect in the finite element method is based on the intrinsic function of quadratures, called as an indicator of material behavior. The information of quadratures is derived by interpolating the data from probable representative atoms in their proximity. The technique is implemented by the definition of reference boundary CB elements, which enable to capture not only... 

This paper is devoted to the characterization of the surface defects using a recently developed AFM technique named as frequency and force modulation AFM (FFM-AFM). The simulated system includes a recently developed gold coated AFM probe which interacts with a sample including single-atom vacancy and impurities. In order to examine the behavior of the above system including different transition metals, molecular dynamics (MD) simulation with Sutton-Chen (SC) interatomic potential is used. Along this line, an imaging simulation of the probe and sample is performed, and the effects of the horizontal scan speed, the effective frequency set-point, the cantilever stiffness, the tip-sample rest... 

This paper is devoted to the characterization of the surface defects using a recently developed AFM technique called frequency and force modulation AFM (FFM-AFM). The simulated system includes a recently developed gold coated AFM probe which interacts with a sample including single-atom vacancy and impurities. In order to examine the behavior of the above system on different transition metals, the molecular dynamics (MD) simulation with Sutton-Chen (SC) inter-atomic potential is used. In this study, an online imaging simulation of the probe and sample is performed, and the effects of the horizontal scan speed, the effective frequency set-point, the cantilever stiffness, the tip-sample rest... 

Recent experiments have shown the applicability of single-layer graphene sheets (SLGSs) as electromechanical resonators. Existing theoretical models, based on linear continuum or atomistic methods, are limited to the study of linear vibrations of SLGSs. Here we introduce a hybrid atomistic-structural element which is capable of modelling nonlinear behaviour of graphene sheets. This hybrid element is based on an empirical inter-atomic potential function and can model the nonlinear dynamic response of SLGSs. Using this element, nonlinear vibrational analysis of SLGSs is performed. It is shown that the nonlinear vibrational analysis of SLGSs predicts significantly higher fundamental... 

In this work a new method for analyzing nanostructured materials has been proposed to accelerate the simulations for solid crystalline materials. The proposed Structural Approximation Method (SAM) is based on Molecular Dynamics (MD) and the accuracy of the results can also be improved in a systematic manner by sacrificing the simulation speed. In this method a virtual material is used instead of the real one, which has less number of atoms and therefore fewer degrees of freedom, compared to the real material. The number of differential equations that must be integrated in order to specify the state of the system will decrease significantly, and the simulation speed increases. To generalize... 

In the present work, characterization of the surface trenches and vacancies with Amplitude Modulation AFM (AM-AFM) using Molecular Dynamics (MD) is simulated and the effects of the tip shape on the resulting images are investigated. The simulated system includes a recently developed gold coated AFM probe which interacts with a sample including a surface trench or a single-atom vacancy. In order to examine the behavior of the above system, including different transition metals, a Molecular Dynamics (MD) simulation with Sutton-Chen (SC) interatomic potential is used. Special attention is dedicated to the study of tip geometry effects such as the tip apex radius, the tip cone angle, the probe... 

Precise positioning of nanoclusters through manipulation in the presence of other clusters is one of the main challenging tasks in nanoclusters assembly. Currently, the size of clusters which are used as building blocks is decreasing to a few nanometers. As a result, the particle nature of the matter has a crucial role in manipulator/cluster/substrate interactions. In order to understand and predict the behavior of nanoclusters during the positioning process, it is, therefore, essential to have a deep insight into the aforementioned nanoscale interactions, in this research, 2-D molecular dynamics simulations are used to investigate such behaviors. Performing the planar simulations can... 

This paper is devoted to the characterization of the surface defects using a recently developed AFM technique named as frequency and force modulation AFM (FFM-AFM). The simulated system includes a recently developed gold coated AFM probe which interacts with a sample including single-atom vacancy and impurities. In order to examine the behavior of the above system including different transition metals, molecular dynamics (MD) simulation with Sutton-Chen (SC) interatomic potential is used. Along this line, an imaging simulation of the probe and sample is performed, and the effects of the horizontal scan speed, the effective frequency set-point, the cantilever stiffness, the tip-sample rest... 

One of the key factors in the assembly of nanoclusters is the precise positioning of them by a manipulation system. Currently the size of clusters used as building blocks is shrinking down to a few nanometers. In such cases, the particle nature of matter plays an important role in the manipulator/cluster/substrate interactions. Having a deeper insight to the aforementioned nanoscale interactions is crucial for prediction and understanding of the behavior of nanoclusters during the positioning process. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing planar simulations can provide a fairly acceptable qualitative tool for our... 

In this paper, the uniaxial cold compaction process of metal nano-powders is numerically analyzed through the Molecular Dynamics (MD) method. The nano-powders consist of nickel and aluminum nano-particles in the pure and mixed forms with distinctive contributions. The numerical simulation is performed using the different number of nano-particles, mixing ratios of Ni and Al nano-particles, compaction velocities, and ambient temperatures in the canonical ensemble until the full-dense condition is achieved. In the MD analysis, the inter-atomic interaction between metal nano-particles is modeled by the many-body EAM potential, and the interaction between frictionless rigid die-walls and metal... 

The effect of surface and interface elasticity in the analysis of the Saint-Venant torsion problem of an eccentrically two-phase fcc circular nanorod is considered; description of the behavior of such a small structure via usual classical theories cease to hold. In this work, the problem is formulated in the context of the surface/interface elasticity. For a rigorous solution of the proposed problem, conformal mapping with a Laurent series expansion are employed together. The numerical results well illustrate that the torsional rigidity and stress distribution corresponding to such nanosized structural elements are significantly affected by the size. In order to employ surface and interface... 

In this paper, a novel temperature-dependent multi-scale method is developed to investigate the role of temperature on surface effects in the analysis of nano-scale materials. In order to evaluate the temperature effect in the micro-scale (atomic) level, the temperature related Cauchy-Born hypothesis is implemented by employing the Helmholtz free energy, as the energy density of equivalent continua relating to the inter-atomic potential. The multi-scale technique is applied in atomistic level (nano-scale) to exhibit the temperature related characteristics. The first Piola-Kirchhoff stress and tangential stiffness tensor are computed, as the first and second derivatives of the free energy...