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... 

Here we report a versatile new method for endfunctionalizing polystyrene. In order to produce polystyrene with an amino end group, 2-(3-bromo-3- phenylpropyl) isoindoline-1,3-dione was synthesized and used as a novel initiator for ATRP. After ATRP polymerization, tri-n-butyltin hydride ((n-Bu) 3SnH) reductively replace existing halogens on polymer chains by hydrogen. Finally, the phthaloyl groups on polymer backbone were cleaved by treatment with hydrazine yielding amino terminated polystyrene. A polymer with M n≈10,350 and M w/M n01.17 was obtained. Therefore, this method allows the preparation of amino end functionalized polystyrene of narrow polydispersity with complete degree of... 

This Letter is devoted to the investigation of the tip, substrate and particle flexibility effects on the elastic deformation, the maximum repulsive force and the topography images in tapping mode (amplitude modulation) atomic force microscopy (TM-AFM). Several quantitative comparisons among the different models are presented and the effects of the elastic deformations on TM-AFM measurement are investigated  

A new scheme to investigate an electromagnetically induced grating in an N-type configuration in the presence of a strong-standing coupling field, additional coherent fields, and microwave driven fields is presented. By considering the coherent population trapping (CPT) condition in a four-level microwave drivenN-type atomic system, a novel nonlinear optical storage is obtained via linear absorption vanishing and giant Kerr nonlinearity during light propagation. It is revealed that nonlinear properties in this atomic medium are maximum in the CPT condition, and these nonlinear properties could be affected and modulated by means of a microwave driven field. In this condition high-phase... 

The effect of correlated white noises on the optical bistability behavior of three-level atomic systems is theoretically investigated. Noise-induced bistability is demonstrated in an atomic optical bistable system consisting of three-level atoms in Ë-type configurations confined in an optical ring cavity. The output field as a result of enhanced Kerr nonlinearity induced by atomic coherence in the electromagnetically induced transparency system is variable due to the noises in laser parameters and the cooperativity parameter. Therefore, noise is mainly responsible for such induced bistability in the system. It is found that with the cross-correlation noises, the hysteresis loop of optical... 

The resonant frequencies and torsional sensitivities of an atomic force microscope (AFM) assembled cantilever probe which comprises a horizontal cantilever, two vertical extensions and two tips located at their free ends are studied. This probe makes the AFM capable of measuring, for instance, the outer/inner diameter, roundness and roughness of microstructures like micro-holes and micro nozzles which leads to a time-saving swift scanning process. In this work, the effects of the sample surface contact stiffness and the geometrical parameters such as the ratio of the vertical extension length to the horizontal cantilever length and the distance of the first vertical extension from the... 

The resonant frequencies and torsional sensitivities of an atomic force microscope (AFM) with assembled cantilever probe (ACP) are studied. This ACP comprises a horizontal cantilever, a vertical extension and two tips located at the free ends of the cantilever and the extension which makes the AFM capable of simultaneous topography at top-surface and sidewalls of microstructures especially microgears which consequently leads to a time-saving swift scanning process. In this work, the effects of the sample surface contact stiffness and the geometrical parameters such as the ratio of the vertical extension length to the horizontal cantilever length and the distance of the vertical extension... 

The resonant frequencies and flexural sensitivities of an atomic force microscope (AFM) assembled cantilever probe which comprises a horizontal cantilever, a vertical extension and two tips located at the free ends of the cantilever and the extension are studied. This probe makes the AFM capable of simultaneous topography at top-surface and sidewalls of microstructures especially microgears which leads to a time-saving swift scanning process. In this work, the effects of the sample surface contact stiffness and the geometrical parameters such as the ratio of the vertical extension length to the horizontal cantilever length and the distance of the vertical extension from clamped end of the... 

In this paper, a hybrid atomistic-structural element for studying the mechanical behaviour of carbon nanotubes is introduced. Non-linear formulation for this element is derived based on empirical inter-atomic potentials. This hybrid element is capable of taking into account the non-linear nature of inter-atomic forces as well as the non-linearity arising from large deformations. Using these capabilities, the stability analysis of carbon nanotubes under axial compressive loading is performed and the post-buckling behaviour is predicted. Also, the dependence of axial buckling force on nanotube radius is shown  

Nano-manipulation is one of the most important aspects of nano-robotics and nano-assembly. The positioning process is considered by many researches to be one of the most important parts of nano-assembly, but has been poorly investigated, particularly for biologic samples. This Letter is devoted to modelling the process of positioning a biomolecule with atomic force microscopy (AFM) in an aqueous media using molecular dynamics simulations. Carbon nanotube (CNT) and graphite sheet are selected as AFM tip and substrate, respectively. To consider the effects of the medium on the manipulation, several models for decreasing the calculations including implicit, coarse grained, and all-atom methods... 

The atomic structure of metallic glasses (MGs) plays an important role in their physical and mechanical properties. Numerous molecular dynamics (MD) simulations have been performed to reveal the structure of MGs at the atomic scale. However, the cooling rates utilized in most of the MD simulations (usually on the order of 109-1012 K/s) are too high to allow the structure to relax into the actual structures. In this study, we performed long-term pressurized sub-Tg annealing for up to 1 μs using MD simulation to systematically study the structure evolution of Cu50Zr50 MG. We find that from relaxation to rejuvenation, structural excitation of MGs and transition during sub-Tg annealing depend on... 

Laser excitation pulses that lead to perfect adiabatic state transfer in an ensemble of three-level ladder atoms lead to highly entangled states of many atoms if their highest excited state is subject to Rydberg blockade. Solution of the Schrödinger equation shows that it is increasingly difficult to ensure the adiabatic evolution as the number of atoms increases. A diminishing energy gap, significant variations in collective observables, and increased work fluctuations link the critical slowing down of the adiabatic evolution with a quantum-phase-transition-like behavior of the system. © 2018 American Physical Society  

Due to inadequacy of the classical continuum theories at the nano-scale when dealing with defects, stress concentrators, and relevant deformation phenomena in solids, a refined approach that can capture the discrete atomic features of solids is essential. The inability to detect the size effect, giving unrealistically high values for some components of the stress field right on the edge of the stress concentrators, and infirmity to address the complex interaction between small inhomogeneities, cracks and as such when they are only a few nanometers apart, are among some of the drawbacks of the classical approach. An atomistic study which employs atomic finite element method in conjunction... 

This study involves the capability of severe shot peening (SSP) as a catalyst intake for plasma nitriding process and the probability of reducing the requirement of thermal energy individually on the diffusion of interstitial atoms. To this end, combination of mechanical-thermal energy is run with pure thermal plasma assisted energy. Therefore, SSP is exposed to AISI 304 austenitic stainless steel as a former treatment and gradient structured surface (nanograined zone, ultrafine grain martensite-twin intersections zone and twin densed zone) is created. Then, plasma nitriding at 400 0 C-4h and 475 0 C-2h temperature-duration conditions. The condition of 475 0 C-2h provides the requirements of... 

Purpose: The morphological stability of silicon single crystal wafers was investigated, after performing cleaning surface treatments based on moderate temperature annealing and plasma sputtering. Methods: The wafer surfaces were measured by Tapping mode atomic force microscopy in air, before and after the different treatments. The 3D images were segmented by watershed algorithm identifying the local peaks, and the stereometric parameters were extracted thereof. The analysis of variance allowed to better assess the statistically significant differences. Results: All the resulting quantities were critically discussed. It appeared that the different cleaning treatments affected differently the... 

In this paper, the fatigue crack propagation is modeled using the Molecular Dynamics (MD) analysis based on the Embedded Atom Method (EAM). The crack growth simulation is performed for the single-crystal and poly-crystalline specimens subjected to cyclic loading/unloading conditions, and the crack growth rate is investigated at the atomistic level. The MD simulations are carried out under different model parameters, including the load pattern, maximum applied strain, temperature, loading frequency, and percentage of defects by employing more than 4000 molecular dynamics analyses to study the sensitivity of crack propagation process to the simulation parameters. The threshold values of... 

Polymeric like carbon (PLC) films are grown by a capacitance coupled RF-PECVD on the grounded electrode at room temperature from liquid gas (40% propane and 60% butane) in two regimes with nitrogen and without nitrogen gas. Films are characterized by X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), Fourier transform infrared (FTIR) absorption and Raman spectroscopy. The result of FTIR analyses indicates that more than 90% of hydrogen atoms are bonded to carbon with sp 3 hybridization. The abundance of CH 3 is more than that of CH 2 and this one is more than that of CH for carbon with sp 3 hybridization in these films. The C 1s line of the XPS spectra is deconvoluted to... 

We discuss the Bohmian paths of two-level atoms moving in a waveguide through an external resonance-producing field, perpendicular to the waveguide and localized in a region of finite diameter. The time spent by a particle in a potential region is not well-defined in standard quantum mechanics, but it is well defined in Bohmian mechanics. Bohm's theory is used for calculating the average time spent by a transmitted particle inside the field region and the arrival-time distributions at the edges of the field region. Using the Runge-Kutta method for the integration of the guidance law, some Bohmian trajectories were also calculated. Numerical results are presented for the special case of a... 

Atomic force microscopy (AFM) is an efficient tool for studying the structural heterogeneity in metallic glasses (MGs). However, time-consuming analysis and limitations in the scanning process are downsides of this experiment. To tackle these problems, a machine learning (ML) model was developed to predict the distribution of energy dissipation on the MG surface with the increase in number of AFM scanning. The results indicated that it was possible to accurately predict the energy of scanning points, leading to a timesaving and reliable study. Moreover, characterization of structural heterogeneity shows that the viscoelastic response of each nanoscale region under sequences of AFM scans...