Sharif Digital Repository

Mg-based metallic glasses are promising materials for biodegradable implants. Understanding atomistic mechanism behind glass formation in these glasses plays a critical role in developing them for future applications. In the present work, we perform a set of molecular dynamics simulations to study structural origin behind glass form ability of Mg-based Mg-Zn metallic glasses at a wide range of compositions. Pair distribution function, Voronoi tessellation and dynamical analysis were adopted to characterize local structures in these glasses. Structural analysis was performed considering both topological and chemical short-range orders. It was found that structure of Mg-Zn metallic glasses... 

In this work, the evolution of the local structure in Cu50-Zr50 bulk metallic glass during glass formation was studied by molecular dynamics simulation. The pair distribution function and Voronoi analysis were adopted to characterize local structures in this alloy. The stability of icosahedral clusters and the role of other local clusters in the formation of icosahedra were evaluated. It was found that the (0,2,8,2) polyhedron is not only the dominant cluster in this alloy, but also the most prone cluster to convert into an icosahedron in the course of cooling. Moreover, it acts as an intermediate state during the icosahedron formation. The onset of stability of icosahedra emerges at the... 

In this work, the evolution of the local structure in Cu50–Zr50 bulk metallic glass during glass formation was studied by molecular dynamics simulation. The pair distribution function and Voronoi analysis were adopted to characterize local structures in this alloy. The stability of icosahedral clusters and the role of other local clusters in the formation of icosahedra were evaluated. It was found that the (0,2,8,2) polyhedron is not only the dominant cluster in this alloy, but also the most prone cluster to convert into an icosahedron in the course of cooling. Moreover, it acts as an intermediate state during the icosahedron formation. The onset of stability of icosahedra emerges at the... 

According to recent studies, Cu–Zr and Ni–Zr binary alloying systems are very similar based on known glass-forming ability criteria, however, they exhibit significant difference in glass-forming ability in practice. In this work, local atomic structures of Cu–Zr and Ni–Zr metallic glasses are studied by molecular dynamics simulation to explain the source of mentioned difference. The total and partial distribution functions, coordination number and voronoi analysis are utilized to characterize the local atomic structures around Zr, Ni and Cu atoms. It was found that the local environment around Zr atoms is almost similar in both systems. The difference in the atomic structure in these systems... 

Molecular dynamics (MD) simulations have been widely used to study the structure of metallic glasses (MGs) at atomic scale. However, ultrafast cooling rates in MD simulations create structures that are substantially under-relaxed. In this study, we introduce long-term pressurized annealing up to 1 μs slightly below the glass-transition temperature, Tg, in MD simulation, which effectively relaxes the structure of Cu64Zr36 MG toward experimental conditions. It is found that applying hydrostatic pressure up to 2 GPa relaxes the MG to low-energy states whereas higher pressures retard relaxation events. In the sample annealed at 2 GPa pressure, equivalent cooling rate reaches to 3.7 × 107 K/s,... 

Reservoir fluid modelling is one of the most important steps in reservoir simulation and modelling of flow lines as well as surface facilities. One of the most uncertain parameters of the reservoir fluids is the plus fraction. An accurate and consistent splitting scheme can reduce this uncertainty and as a result, enhance the modelling of reservoir fluids. The existing schemes for splitting plus fractions are all based on assuming a specific mole fraction-molecular weight distribution with predefined constant values that may yield inaccurate and inconsistent results. In this study, an optimization-based algorithm was developed to determine the aforementioned controlling parameters of the... 

During the past two decades, the lattice Boltzmann (LB) method has been introduced as a class of computational fluid dynamic methods for fluid flow simulations. In this method, instead of solving the Navier Stocks equation, the Boltzmann equation is solved to simulate the flow of a fluid. This method was originally developed based on uniform grids. However, in order to model complex geometries such as porous media, it can be very slow in comparison with other techniques such as finite differences and finite elements. To eliminate this limitation, a number of studies have aimed to formulate the lattice Boltzmann on the unstructured grids. This paper deals with simulating fluid flow through a... 

During the past two decades, the lattice Boltzmann (LB) method has been introduced as a class of computational fluid dynamic methods for fluid flow simulations. In this method, instead of solving the Navier Stocks equation, the Boltzmann equation is solved to simulate the flow of a fluid. This method was originally developed based on uniform grids. However, in order to model complex geometries such as porous media, it can be very slow in comparison with other techniques such as finite differences and finite elements. To eliminate this limitation, a number of studies have aimed to formulate the lattice Boltzmann on the unstructured grids. This paper deals with simulating fluid flow through a... 

Bi-directional RSFQ benefits from using both positive and negative SFQ pulses to manipulate and transfer digital data. This allows more flexibility in the design of simpler circuits with enhanced performance. On the other hand, using the AC bias current, one can replace on-chip resistive current distributors with inductors. This resembles RQL logic, but in contrast to RQL, it is possible to use the well-established standard RSFQ cells in bi-directional RSFQ. These two advantages (energy-efficient computation and flexibility in design) make bi-directional RSFQ a powerful tool in next-generation supercomputers and also compatible with ultra-low-temperature quantum computers. In this work, to... 

The effect of epitaxial growth on microstructure of Ti-6Al-4V alloy weldment was examined by artificial neural networks (ANNs). The microplasma arc welding (MPAW) procedure was performed at different currents, welding speeds and flow rates of shielding and plasma gas. Microstructural characterizations were studied by optical and scanning electron microscopy (SEM). Finally, an artificial neural network was developed to predict grain size of fusion zone (FZ) at different currents and welding speeds. The results showed that a coarse primary β phase develops in the fusion zone as a result of epitaxial nucleation on coarsened β grains near the heat affected zone (NHAZ) which grow competitively... 

The effect of substrate temperature on epitaxial growth of Y1Ba2Cu3O7−x film deposited on (100) crystalline lanthanum aluminate (LAO) substrates by RF Sputtering method has been investigated. The crystal mismatch between film and substrate is about 1.6%. The sputtering was carried out in vacuum with base pressure better than 10−5 Torr and 10/20 Pa oxygen/argon partial pressures. Substrate temperature at this condition is about 730 °C based on Bormann–Hammond diagram. As well known, because of the small lattice mismatch between YBCO and LAO, fabricated thin films are not perfectly c-axis and there is tendency to form a/b-axis regions in the film. Due to substantial effects of the density and... 

Presence of fracture roughness and occurrence of nonlinear flow complicate fluid flow through rock fractures. This paper presents a qualitative and quantitative study on the effects of fracture wall surface roughness on flow behavior using direct flow simulation on artificial fractures. Previous studies have highlighted the importance of roughness on linear and nonlinear flow through rock fractures. Therefore, considering fracture roughness to propose models for the linear and nonlinear flow parameters seems to be necessary. In the current report, lattice Boltzmann method is used to numerically simulate fluid flow through different fracture realizations. Flow simulations are conducted over a...