Sharif Digital Repository

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. 1 0 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 t ransformation. Additionally, Wendt – Abraham parameters were calculated to determine the glass transition temperature. It is... 

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... 

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... 

The effect of temperature on the short-range order (SRO) structures, deformation mechanisms and failure modes of metallic glasses (MGs) is of fundamental importance for their practical applications. However, due to lack of direct structural information at the atomistic level from experiments and the absence of previous molecular dynamics (MD) simulations to reproduce experimental observations over a wide range of temperature, this issue has not been well understood. Here, by carefully constructing the atomistic models of Cu64Zr36 and Fe80W20 MGs, we are able to reproduce the major deformation modes observed experimentally, i.e. single shear banding (SB) at low temperatures, multiple... 

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... 

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... 

In this work, the effect of strain rate on the ductility, intermediate temperature brittleness and fracture surface of Zr-based BMG over a wide range of temperatures from 0.1 Tg to near Tg, has been systematically investigated. The results showed two remarkable ductile to brittle transition at low cryogenic and intermediate temperatures. At low temperatures, below 0.4 Tg, the activation of diffusion mediated phenomena is negligible and the combined effects of strain rate and temperature contribute to the plasticity of material by changing the STZ volume, hence the possibility of forming multiple shear bands. At the temperature range from 0.4 Tg to the temperature at which the intermediate... 

Self-expandable stents are widely used to restore blood flow in a diseased artery segment by keeping the artery open after angioplasty. Despite the prevalent use of conventional crystalline metallic alloys, for example, nitinol, to construct self-expandable stents, new biomaterials such as bulk metallic glasses (BMGs) are being actively pursued to improve stent performance. Here, we conducted a series of analyses including finite element analysis and molecular dynamics simulations to investigate the feasibility of using a prototypical Zr-based BMG for self-expandable stent applications. We model stent crimping of several designs for different percutaneous applications. Our results indicate... 

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,... 

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,... 

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