Sharif Digital Repository

Due to the growing applications of silicon in nano-scale systems, a molecular dynamics approach is employed to investigate thermal properties of silicon. Since simulation results rely upon interatomic potentials, thermal expansion coefficient (TEC) and lattice constant of bulk silicon have been obtained using different potentials (SW, Tersoff, MEAM, and EDIP) and results indicate that SW has a better agreement with the experimental observations. To investigate effect of size on TEC of silicon nanowires, further simulations are performed using SW potential. To this end, silicon nanowires of different sizes are examined and their TEC is calculated by averaging in different directions ([100],... 

Three independent elastic constants C 11, C 12, and C 44 were calculated and compared using available potentials of eight different metals with FCC crystal structure; Gold, Silver, Copper, Nickel, Platinum, Palladium, Aluminum and Lead. In order to calculate the elastic constants, the second derivative of the energy density of each system was calculated with respect to different directions of strains. Each set of the elastic constants of the metals in bulk scale was compared with experimental results, and the average relative error was for each was calculated and compared with other available potentials. Then, using the Voigt-Reuss-Hill method, approximated values for Young and shear moduli... 

Often, during fabrication of thin films on substrates, different types of defects may be introduced into the films. Recently, the determination of the elastic fields due to the self-assembly of quantum dots or strained islands in thin films has been of major concern. In the micromechanical studies, such strained islands are modeled by inclusions. This paper aims to develop a theory pertaining to the presence of nano-inclusions of various geometries within thin films having face centered cubic (fcc) structure. To this end, the notion of eigenstrain is combined with a many body inter-atomic potential suitable for fcc crystals. The interaction between atoms is modeled via Sutton-Chen (SC)... 

Using seven bond-order potentials and five force fields, the fundamental natural frequency of C60,Ag(1) (breathing mode), and two other basic modes, namely Hg(1) (squashing mode) and T2g(1) are calculated. The same frequencies are derived through a DFT B3LYP/6-31G(d) calculation. Furthermore, the results are compared with Raman and IR scattering data, and previous quantum mechanics calculations, depicting the strength of each interatomic potential in predicting the vibrational properties of Buckminsterfullerene. AIREBO, which is formulated for analyzing hydrocarbons, shows the highest accuracy among all of the potentials under investigation. In general, bond-order potentials predict a... 

In this paper, a multi-scale molecular dynamics-finite element coupling is presented to study the mechanical behavior of heterogeneous nano-crystalline structures. The stiffness and mass matrices of the continuum sub-domain are generated by applying a linear transformation on the matrices obtained via the atomic structure underlying the FE mesh. A Lagrange multiplier method is employed to the transition zone imposing velocity resemblance of the coupling regions. The constraint equations of motion are solved by the multi-time-step decomposition thus giving the opportunity to ascribe different time steps to each individual zone. The molecular dynamics is performed by employing the... 

The usual continuum theories are inadequate in predicting the mechanical behavior of solids in the presence of small defects and stress concentrators; it is well known that such continuum methods are unable to detect the change of the size of the inhomogeneities and defects. For these reasons various augmented continuum theories and strain gradient theories have been proposed in the literature. The major difficulty in implication of these theories lies in the lack of information about the additional material constants which appear in such theories. For fcc metals, for the calculation of the associated characteristic lengths which arise in first strain gradient theory, an atomistic approach... 

Mechanical properties of materials are an important factor in designing nanoscale systems. Several researches and experiments have shown that the mechanical properties of the nano-scale materials are different from those of bulk. One of the major reasons for this difference is that the ratio of surface to volume increases at the nano-scale, and the effects of free surfaces become very important. In this paper, we have measured the surface elastic constants of silicon crystalline structure using different interatomic potentials. The potentials employed here are EDIP (Environment-Dependent Interatomic Potential), Stillinger-Weber and Tersoff, and also different crystalline orientations are... 

In this paper, the impression of surface oxidization on the aluminum nanopowders is investigated using the reactive molecular dynamics (MD) method under the triaxial compression tests. Validation of the computational model is examined with the experimental results, which demonstrates an acceptable accuracy of the numerical simulations. The MD simulations are performed in three stages; relaxing the nanopowders at 300 K and 0.1 MPa, confining the nanopowders under hydrostatic pressure, and imposing the deviatoric stress through the triaxial compression. Evolutions of the relative density with pressure, stress with strain, and dislocation density with strain are derived together with the... 

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... 

Based on the fact that the manipulation of fine nanoclusters calls for more precise modelling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviours. Performing the planar simulations can provide a fairly acceptable qualitative tool for our purpose while the computation time is reduced extremely in comparison to 3D simulations. To perform this study, Nose-Hoover dynamics and Sutton-Chen interatomic potential will be used to investigate the behaviour of the aforementioned system. Pushing of... 

The molecular-dynamics analysis is presented for 3D compaction simulation of nano-crystalline metals under uniaxial compaction process. The nano-crystalline metals consist of nickel and aluminum nano-particles, which are mixed with specified proportions. The EAM pair-potential is employed to model the formation of nano-particles at different temperatures, number of nano-particles, and mixing ratio of Ni and Al nano-particles to form the component into the shape of a die. The die-walls are modeled using the Lennard-Jones inter-atomic potential between the atoms of nano-particles and die-walls. The forming process is model in uniaxial compression, which is simulated until the full-dense... 

Classical continuum mechanics fails to give accurate solution near the crack tip, moreover, it implies that a solid is able to sustain an infinite stress at the Griffith-Inglis crack tips. Among other critical issues is the inability of the classical approach to sense the size effect. For these reasons, for more in-depth understandings and accurate behavioral predictions, it is essential to develop some atomistic methods which properly accounts, not only for the structure but also the long and short range atomic interactions effectively. In this work the interaction of inhomogeneity and crack under polynomial loading is simulated by using the many body Rafii-Tabar and Sutton potential... 

Continuum-based modeling of nanostructures is an efficient and suitable method to study the behavior of these structures when the deformation can be considered homogeneous. This paper is concerned about multiscale nonlinear tensorial constitutive modeling of carbon nanostructures based on the interatomic potentials. The proposed constitutive model is a tensorial equation relating the second Piola-Kirchhoff stress tensor to Green-Lagrange strain tensor. For carbon nanotubes, some modifications are made on the planar representative volume element (RVE) to account for the curved atomic structure resulting a non-planar RVE. Using the proposed constitutive model, the elastic behavior of the... 

The ever-increasing growth of nano-technology has elevated the necessity for development of new computational methods that are capable of evaluating large systems at nano-scale. The existing techniques, such as the molecular dynamics, lack the ability to simulate large systems of practical size and time scales. In order to provide a realistic simulation of large models, the multi-scale methods such as coarse-graining, have therefore become very popular. The coarse-grained models have mostly been used to simulate large biomolecules, such as proteins, lipids, DNA and polymers. In this paper, the Iterative Boltzmann Inversion (IBI) coarse-graining technique is applied to FCC nano-crystals; the... 

In this research, we have modeled nano-Beams using molecular dynamics. The scope of our study is FCC metals, therefore an appropriate inter-atomic potential for this kind of materials must be chosen. A multi-body long-range potential proposed by Sutton-Chen, which has been used in many physical investigations of FCC metals is applied in our study. Using conducted simulations, the different mechanical properties of material such as elastic modulus, shear modulus and poison's ratio are calculated. The results show that the elastic properties decrease with increase in nano cantilever size. ©2008 IEEE  

The aim of this research is to conduct atomistic investigations of physical interaction analysis of nanoscale objects manipulation. The system consists of tip, particle and substrate. The manipulation tool moves with a constant speed while pushing the particle in a desired direction. The focus of the research is on ultra-fine metallic nanoparticles. To perform this research, Nose-Hoover dynamics and Sutton-Chen interatomic potential will be used to investigate the behavior of the aforementioned system which is made from different transition metals. The effects of size, material type and temperature on the success of the process have been investigated by planar molecular dynamics. © 2008 IEEE... 

The competition and interaction of two edge cracks within the triangular lattice of an fcc material are addressed. We have also examined the effect of presence of a nanovoid in the vicinity of one of the crack-tips, on the competition of the cracks. An atomic scale finite element method (AFEM) [B. Liu, Y. Huang, H. Jiang, S. Qu, K.C. Hwang, The atomic-scale finite element method, Comput. Methods Appl. Mech. Eng. 193 (2004) 1849-1864], based on the Morse interatomic potential, is employed to explore the events in the (1 1 1) plane. Particular attention is given to the phenomenon of brittle-to-ductile transition (BDT) that occurs during crack propagation. © 2007 Elsevier B.V. All rights... 

In addition to enhancement of the results near the point of application of a concentrated load in the vicinity of nano-size defects, capturing surface effects in small structures, in the framework of second strain gradient elasticity is of particular interest. In this framework, sixteen additional material constants are revealed, incorporating the role of atomic structures of the elastic solid. In this work, the analytical formulations of these constants corresponding to fee metals are given in terms of the parameters of Sutton-Chen interatomic potential function. The constants for ten fcc metals are computed and tabulized. Moreover, the exact closed-form solution of the bending of a... 

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... 

Dynamic and static fracture properties of Graphene Sheets (GSs) and Carbon nanotubes (CNTs) with different sizes are investigated based on an empirical inter-atomic potential function that can simulate nonlinear large deflections of nanostructures. Dynamic fracture of GSs and CNTs are studied based on wave propagation analysis in these nanostructures in a wide range of strain-rates. It is shown that wave propagation velocity is independent from strain-rate while dependent on the nanostructure size and approaches to 2.2×10 4m/s for long GSs. Also, fracture strain shows extensive changes versus strain-rate, which has not been reported before. Fracture stress is determined as 115GPa for GSs and...