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    Investigation of Heat Treatment on Microstructure of Bulk Metallic Glass By Molecular Dynamics

    , M.Sc. Thesis Sharif University of Technology Naseri Karimi, Vahid (Author) ; Ashouri, Hossein (Supervisor) ; Tavakoli, Rouhulla (Supervisor)
    Abstract
    Metallic glasses have been applied in industry owing to their attractive mechanical, physical, and chemical properties. such as high electrical resistivity, soft-type superconductivity, good magnetic softness, high strength and large elastic strain. These unusual properties make the amorphous alloys potentially useful for various applications, which originate from the intrinsic random atomic configuration. but their plasticity is low and this disadvantage limites their applicable range as a engineering material. In this study we try to improve plasticity of metallic glasses by structural rejuvenation. Structural rejuvenation in metallic glasses by a thermal process (i.e. through recovery... 

    Comparing Glass Formability of Cu-Zr and Ni-Zr Systems by Molecular Dynamics Simulation

    , M.Sc. Thesis Sharif University of Technology Ghaemi, Milad (Author) ; Tavakoli, Rohollah (Supervisor)
    Abstract
    Metallic glasses (MG) are a group of materials that have unique properties such as high yielding strength and high elastic deformation. Because of limitation in the production of these materials, a few industrial materials of MG have been made so far. A few of binary alloys, like binary alloys made of Cu-Zr, have high Glass Forming Ability (GFA) in medium cooling rates. Between two binary systems of Cu-Zr and Ni-Zr, although constituent elements in aspect of atomic radius, electronic structure, physical properties, phase diagrams and intermetallic compounds are so similar to each other, but GFA between them are very different. For example, in Cu-Zr system there are compounds, such as... 

    Molecular Dynamic Study of Short-and Medium-Range order Structures in Bulk Metallic Glasses

    , Ph.D. Dissertation Sharif University of Technology Foroughi, Alireza (Author) ; Aashuri, Hosien (Supervisor) ; Tavakoli, Roholah (Supervisor)
    Abstract
    In this work, structures of Cu-Zr bulk metallic glasses at atomic scale were studied by molecular dynamics simulation. Bulk metallic glasses have high glass form ability, which makes it possible to more effectively examine the relationship between structure and properties in glassy materials. Due to this reason, this family of materials has been selected in this research. Voronoi tessellation method, coordination number analysis, short-range order examination, glass transition temperature and pair distribution function have been selected to investigate the structure in atomic scale. Results show that full icosahedron (with the highest five-fold symmetry) and some distorted icosahedra have... 

    Simulation of the Effect of Cooling Rate and Chemical Composition on the Atomic Structure of Bulk Metallic Glass Iron-Phosphorus and Nickel-Phosphorus

    , M.Sc. Thesis Sharif University of Technology Hosseinzadeh, Danial (Author) ; Tavakoli, Rouhollah (Supervisor)
    Abstract
    bulk metallic glass Unlike metal materials that have a crystalline structure, amorphous glass is an amorphous material with an irregular atomic structure that simultaneously has the same physical properties as metals. Due to the absence of crystal defects such as dislocation and grain boundaries, these materials show unique mechanical properties such as high strength and elastic strain, abrasion resistance and proper corrosion. However, their plastic deformation is heterogeneous, concentrated, and accompanied by sudden failure. Unlike metals, these materials do not have a long-range crystalline order, and their atomic structure includes short-range and mid-range order. The short-range order... 

    Molecular Dynamics Study of Tungsten and Iron Addition on the Glass Formability of Cobalt-based Electrodeposited Coatings

    , M.Sc. Thesis Sharif University of Technology Bayati, Mohammad Baher (Author) ; Tavakoli, Rouhollah (Supervisor)
    Abstract
    Recent research suggests that the electrochemical deposition of cobalt-based binary alloys, such as cobalt-tungsten and cobalt-iron, can lead to the formation of amorphous structures in the coatings. Theoretical studies suggest that these structures are equivalent to structures created by the melt cooling of the alloy at speeds of about 〖10〗^10 Kelvin per second. The formation of a glass phase can significantly increase the abrasion resistance and corrosion resistance of these coatings. Empirical studies show that the ability of the glass to become glassy, or more precisely, the transition from crystalline to amorphous, is largely a function of the chemical composition. Simulation of... 

    Effect of Chemical Composition on Atomic Structure and Mechanical Properties of Mg-Zn Glass Alloys Using Molecular Dynamics Simulation

    , M.Sc. Thesis Sharif University of Technology Asl Roosta, Pouneh (Author) ; Tavakoli, Rohollah (Supervisor)
    Abstract
    In this research, Mg-Zn bulk metallic glasses have been investigated using molecular dynamics simulation. In order to study the structure of this alloy, coordination number, short and medium order of chemical range, Voronoi analysis, glass conversion temperature and atomic pair distribution function have been used. According to the results, the full icosahedral structure with IS connection type in comparison with other structures has an essential role in the stability of the system during cooling and creating medium-scale areas. The results show that the ability to form glass depends on the chemical composition and cooling rate. In this research, the cooling rate is considered to be 1011 K/s... 

    Study of Structural and Mechanical Properties of Zr-, Ti- and La-based bulk Metallic Glasses

    , Ph.D. Dissertation Sharif University of Technology Asadi Khanouki, Mohammad Taghi (Author) ; Aashuri, Hossein (Supervisor) ; Tavakoli, Rouhollah (Supervisor)
    Abstract
    Bulk metallic glasses (BMGs), in contrast to conventional crystalline materials, are defined as metals with an amorphous and disordered atomic-scale structure. Due to the absence of dislocations and grain boundaries, BMGs have considerably unique mechanical properties such as high strength and elastic strain, high wear resistance and desirable corrosion resistance. However, they generally suffer from poor plasticity caused by an inhomogeneous deformation which leads to catastrophic failure by localization of strain into narrow regions, known as shear bands. This factor has extremely restricted their application as advanced structural materials. Furthermore, the recently discovered phenomenon... 

    Molecular dynamics simulation of melting, solidification and remelting processes of aluminum [electronic resource]

    , Article Iranian Journal of Science and Technology ( IJST): Transactions of Mechanical Engineering ; 2012, Vol.36, No. M1, P.13-23 Solhjoo, S ; Simchi, A. (Abdolreza) ; Aashuri, H ; Sharif University of Technology
    Abstract
    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... 

    Molecular dynamics simulation of melting, solidification and remelting processes of aluminum

    , Article Iranian Journal of Science and Technology - Transactions of Mechanical Engineering ; Volume 36, Issue M1 , 2012 , Pages 13-23 ; 22286187 (ISSN) Solhjoo, S ; Simchi, A ; Aashuri, H ; Sharif University of Technology
    2012
    Abstract
    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... 

    Discovery of novel quaternary bulk metallic glasses using a developed correlation-based neural network approach

    , Article Computational Materials Science ; Volume 186 , 2021 ; 09270256 (ISSN) Samavatian, M ; Gholamipour, R ; Samavatian, V ; Sharif University of Technology
    Elsevier B.V  2021
    Abstract
    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... 

    Characterization of nanoscale structural heterogeneity in metallic glasses: A machine learning study

    , Article Journal of Non-Crystalline Solids ; Volume 578 , 2022 ; 00223093 (ISSN) Samavatian, M ; Gholamipour, R ; Bokov, D.O ; Suksatan, W ; Samavatian, V ; Mahmoodan, M ; Sharif University of Technology
    Elsevier B.V  2022
    Abstract
    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... 

    Feasibility of using bulk metallic glass for self-expandable stent applications

    , Article Journal of Biomedical Materials Research - Part B Applied Biomaterials ; Volume 105, Issue 7 , 2017 , Pages 1874-1882 ; 15524973 (ISSN) Praveen Kumar, G ; Jafary Zadeh, M ; Tavakoli, R ; Cui, F ; Sharif University of Technology
    Abstract
    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... 

    Recent advancements in bulk metallic glasses and their applications: A review

    , Article Critical Reviews in Solid State and Materials Sciences ; Volume 43, Issue 3 , 2018 , Pages 233-268 ; 10408436 (ISSN) Khan, M. M ; Nemati, A ; Rahman, Z.U ; Shah, U. H ; Asgar, H ; Haider, W ; Sharif University of Technology
    Taylor and Francis Inc  2018
    Abstract
    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... 

    Thermally induced failure mechanism transition and its correlation with short-range order evolution in metallic glasses

    , Article Extreme Mechanics Letters ; Volume 9 , 2016 , Pages 215-225 ; 23524316 (ISSN) Jafary Zadeh, M ; Tavakoli, R ; Srolovitz, D. J ; Zhang, Y. W ; Sharif University of Technology
    Elsevier Ltd 
    Abstract
    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... 

    Effect of chemical composition and affinity on the short- and medium-range order structures and mechanical properties of Zr-Ni-Al metallic glass

    , Article Journal of Non-Crystalline Solids ; Volume 456 , 2017 , Pages 68-75 ; 00223093 (ISSN) Jafary Zadeh, M ; Tavakoli, R ; Koh, J. J ; Aitken, Z. H ; Zhang, Y. W ; Sharif University of Technology
    Elsevier B.V  2017
    Abstract
    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,... 

    Comparing short–range and medium–range ordering in Cu–Zr and Ni–Zr metallic glasses – Correlation between structure and glass form ability

    , Article Journal of Non-Crystalline Solids ; Volume 499 , 2018 , Pages 227-236 ; 00223093 (ISSN) Ghaemi, M ; Tavakoli, R ; Foroughi, A ; Sharif University of Technology
    Elsevier B.V  2018
    Abstract
    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... 

    Universal correlation between the thermodynamic potentials and some physical quantities of metallic glasses as a function of cooling rate during molecular dynamics simulation

    , Article Journal of Non-Crystalline Solids ; Volume 536 , 2020 Ghaemi, M ; Tavakoli, R ; Sharif University of Technology
    Elsevier B.V  2020
    Abstract
    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  

    Molecular dynamics study of structural formation in Cu50-Zr50 bulk metallic glass

    , Article Journal of Non-Crystalline Solids ; 2015 ; 00223093 (ISSN) Foroughi, A ; Tavakoli, R ; Aashuri, H ; Sharif University of Technology
    Elsevier  2015
    Abstract
    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 study of structural formation in Cu50–Zr50 bulk metallic glass

    , Article Journal of Non-Crystalline Solids ; Volume 432 , 2016 , Pages 334-341 ; 00223093 (ISSN) Foroughi, A ; Tavakoli, R ; Aashuri, H ; Sharif University of Technology
    Elsevier B. V  2016
    Abstract
    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... 

    Structural modification through pressurized sub-Tg annealing of metallic glasses

    , Article Journal of Applied Physics ; Volume 122, Issue 21 , 2017 ; 00218979 (ISSN) Foroughi, A ; Ashuri, H ; Tavakoli, R ; Stoica, M ; Ažopu, D ; Eckert, J ; Sharif University of Technology
    Abstract
    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...