Sharif Digital Repository

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  

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 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 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 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 improvement of the quality of the hole transporting layer (HTL) plays a key role in the fabrication of highly efficient and stable perovskite solar cells (PSCs). Here, we used rubrene as a surface treatment agent on top of a spiro HTL. We found that rubrene can cover the pinholes of the spiro layer and provide an excellent contact layer for planar PSCs. Based on this modification, mobile gold ions from the metal electrode are prevented from diffusing through the HTL hindering the degradation of PSCs. The optimized device shows a maximum power conversion efficiency (PCE) of 19.87% and a 79% fill factor (FF), which are higher than the 17.98% PCE and 72% FF of the reference device. In... 

Interfacial studies and band alignment engineering on the electron transport layer (ETL) play a key role for fabrication of high-performance perovskite solar cells (PSCs). Here, an amorphous layer of SnO2 (a-SnO2) between the TiO2 ETL and the perovskite absorber is inserted and the charge transport properties of the device are studied. The double-layer structure of TiO2 compact layer (c-TiO2) and a-SnO2 ETL leads to modification of interface energetics, resulting in improved charge collection and decreased carrier recombination in PSCs. The optimized device based on a-SnO2/c-TiO2 ETL shows a maximum power conversion efficiency (PCE) of 21.4% as compared to 19.33% for c-TiO2 based device.... 

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 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... 

PbS quantum dots (QDs) have been extensively studied for photovoltaic applications, thanks to their facile and low-cost fabrication processing and interesting physical properties such as size dependent and tunable band gap. However, the performance of PbS QD-based solar cells is highly sensitive to the humidity level in the ambient air, which is a serious obstacle toward its practical applications. Although it has been previously revealed that oxygen doping of the hole transporting layer can mitigate the cause of this issue, the suggested methods to recover the device performance are time-consuming and relatively costly. Here, we report a low-power oxygen plasma treatment as a rapid and... 

This paper presents solid-state ligand exchange of spin-coated colloidal lead sulfide quantum dot (PbS QD) films by methylammonium iodide (MAI) and integration of them in depleted heterojunction solar (DHS) devices having an antireflecting (AR) nanocone plastic structure. Time-resolved photoluminescence measurements determine a shorter lifetime of the charge carries on a semiconductor (TiO2) electron transfer layer for the MAI-passivated QD films as compared with those with long-chain aliphatic or short thiol ligands. Consequently, the DHS device yields improved power conversion efficiency (>125%) relative to oleic-acid-passivated PbS QD films. Using anodized aluminum oxide templates, an... 

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  

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,... 

According to current researches, graphene oxide (GO) membranes show promising desalination properties due to ease of synthesis, low production cost, and high efficiency. There are several experimental works to study ionic sieving properties of GO membranes. However, it is difficult to characterize atomistic mechanism of water permeation and ion rejection by experimental approaches. On the other hand, there exist a few reports in which the atomistic picture of water permeation across GO membranes is investigated by means of molecular dynamics (MD) simulation. In the present work, in addition to water desalination, the atomic scale mechanism of ion rejection is studied using large scale MD... 

The demonstration of high entropy alloys (HEAs), or more generally multi-principal-element alloys (MPEAs), which display a greater resistance to softening at elevated temperatures and embrittlement at cryogenic temperatures, has offered an accessible alternative alloying process for materials scientists and engineers. Although solidification is a fundamental process in synthesis of alloys which strongly affects their microstructure and properties, a firm understanding of this process in HEAs is scarce. Here, using molecular dynamics (MD) simulations, we study the rapid solidification of the multi-principal-element CoFeNiPd alloy as a prototypical single-phase HEA. Our simulations reveal an... 

FAPbI3 perovskites are excellent candidates for fabrication of perovskite solar cells (PSCs) with high efficiency and stability. However, these perovskites exhibit phase instability problem at room temperature. In this work, to address this challenge we use methylammonium chloride (MACl) as an additive and employed a layer-by-layer thermal evaporation technique to fabricate high-quality perovskite films on a large scale of 25 cm2. The optimized perovskite films show high crystallinity with large grains in the μm-range and reveals phase stability due to the presence of MACl after the annealing process. Finally, we achieved PSCs with 17.7% and 15.9% for active areas of 0.1 cm2 and 0.8 cm2,... 

In the present work, the mechanical properties, in particular, the Poisson's ratio of four two-dimensional silica structures, called here α,β,γ and δ are studied by means of molecular dynamics simulations. The α structure has been synthesized experimentally and the others have been reported as the most stable low-energy structures that reveal in-plane negative Poisson's ratio based on the first principles calculations. Among these structures, β-silica exhibits the largest in-plane negative Poisson's ratio which is 2–4 times higher than penta-graphene. Our results illustrate that the classical molecular dynamics simulation reproduces results in agreement with those of the first principles... 

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... 

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,...