Sharif Digital Repository

In this research, the atomic scale local structures in (Zr0.5Cu0.5)100−xAlx (x = 0,2,4,6,8,10,12) bulk metallic glass was studied using molecular dynamics simulation method. The pair distribution function, Voronoi analysis and mean squared displacement (MSD) were adopted for investigation of the local structures. It was found that Cu- and Al-centered full icosahedra possess the most frequency accompanied by the most changes during the glass transition process in the supercooled liquid region temperature. Moreover, it was observed that the Al-centered full icosahedra (Al-FI) and Cu-centered full icosahedra (Cu-FI) clusters with 2.5% and 1.9% increase (relative to total atoms), respectively,... 

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... 

In this study, the influence of temperature on serrated flow behavior, strain rate sensitivity (SRS) and effective activation volume in a Ti-based bulk metallic glass (BMG) bent at different strain rates has been investigated. Results reveal that the fundamental origin of shear deformation is related to the time-dependent structural relaxations, which occur during deformation at special temperatures and strain rates. Furthermore, the localized structural relaxation processes at intermediate temperatures cause an inelastic shuffling within cages and mitigate the activation of STZs. The main reason of negative SRS at intermediate temperatures is due to the insufficient time for structural... 

The immense space of composition-processing parameters leads to numerous trial-and-error experimental works for engineering of novel bulk metallic glasses (BMGs). To tackle this challenging problem, it is required to consider specific guidelines which are able to restrict the productive alloying compositions. In this work, a correlation-based neural network (CBNN) approach was developed, based on a dataset of 7950 alloying compositions, to design potential new MGs through prediction of casting ability, reduced glass transition (Trg) and critical thickness (Dmax). This approach involves individual and mutual characteristics of contributory factors to improve the prediction accuracy. To... 

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... 

The existence of universal semi-log linear relation between potential energy and cooling rate during the molecular dynamics simulations of metallic glasses for Cu-Zr system was formerly reported. For this purpose, different classes of metallic glasses are considered and the validity of this correlation is studied. It is shown that it holds for other thermodynamics potentials and some physical quantities like density and Wendt and Abraham parameter, too. This observation enables us to economically construct atomic scale metallic glass structures equivalent to very low cooling rates, more consistent to experimental works, not accessible using classic molecular simulations. © 2020 Elsevier B.V  

In this study, the influence of temperature on serrated flow behavior, strain rate sensitivity (SRS) and effective activation volume in a Ti-based bulk metallic glass (BMG) bent at different strain rates has been investigated. Results reveal that the fundamental origin of shear deformation is related to the time-dependent structural relaxations, which occur during deformation at special temperatures and strain rates. Furthermore, the localized structural relaxation processes at intermediate temperatures cause an inelastic shuffling within cages and mitigate the activation of STZs. The main reason of negative SRS at intermediate temperatures is due to the insufficient time for structural... 

In this research, the dynamic behavior of serrated flows observed in the flexural stress-deflection curves during three-point bending (3 PB) tests on Zr-, Ti- and La-based bulk metallic glasses (BMGs) is statistically analyzed. Furthermore, the effect of strain rate on the serrations is studied. Based on the ductility of alloy, two distinct types of dynamics are detected. For more ductile alloys (Zr- and Ti-based BMGs) the stress drop magnitude of serrations obeys a power-law distribution of shear avalanches, which is an indicator of the self-organized critical (SOC) state in dynamics. In this case, the size of avalanches has no characteristic scale. In contrast, the size of serrations... 

The effect of strain rate on the ductility of a La-based bulk metallic glass (BMG) over a wide temperature range, and the correlation between ductility and relaxation processes within this alloy are investigated in the present work. The three point bending test and dynamic mechanical analysis are employed to study these phenomena. It is found that the activation energies of the nearly constant loss (NCL) relaxation and intermediate temperature brittleness are almost identical. This observation reveals that the NCL relaxation, as a locally confined or caged dynamics, contributes as the main source of intermediate temperature brittleness in La-based BMGs. © 2018 Elsevier B.V  

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... 

According to previous studies on the fracture surface morphologies of bulk metallic glasses, the stable crack growth region width and vein pattern size increase with the plasticity at room temperature. In the present work, the fracture surface morphologies of Ti- and Zr-based bulk metallic glasses bent over a wide temperature range (0.1–0.8 glass transition temperature) are systematically analyzed. According to our finding, the stable crack growth region width increases while the vein pattern size decreases as the ductility improves by varying temperature. This observation is in contrast to the common thought that the ductility is proportional to the stable crack growth region width and vein... 

Bulk metallic glasses (BMGs), that display extraordinary properties of high strength, corrosion resistance, polymer-like formability, and excellent magnetic properties, are emerging as modern quintessential engineering materials. BMGs have garnered significant research enthusiasm owing to their tremendous technological and scientific standing. In this article, the recent advancements in the field of BMGs and their applications are put in a nutshell. Novel state-of-the-art production routes and nano/microimprinting strategies with salient features capable of circumventing the processing related complexities as well as accelerating modern developments, are briefly summarized. Heterogeneous BMG... 

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,... 

Previous studies have shown that a small variation in the chemical composition of metallic glasses (MGs) can drastically alter their strength and ductility. However, the underlying structural origin and atomistic mechanisms remain unclear. Using large-scale molecular dynamics simulations, we studied the effect of chemical composition and affinity on the microstructure and deformation behaviour of Zr50Ni50 − xAlx MG by varying the value of x in the range of 5 ≤ x ≤ 25 (at.%). We show that an increase in x is able to strengthen and embrittle the material. In particular, a ductile (homogeneous deformation) to brittle (shear banding) transition occurs at x ~ 15. To reveal the structural origin,... 

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... 

A molecular dynamics simulation study has been performed to investigate the solidification and remelting of aluminum using Sutton-Chen many body potential. Different numbers of atoms from 108 to 2048 atoms were considered to find an adequate size for the system. Three different cooling and heating rates, i.e. 10 12 K/s, 10 13 K/s and 10 14 K/s, were used. The structure of the system was examined using radial distribution function. The melting and crystallization temperatures of aluminum were evaluated by calculating the variation of heat capacity during the phase transformation. Additionally, Wendt-Abraham parameters were calculated to determine the glass transition temperature. It is shown...