Molecular Dynamics Simulations Of Metallic Glass Formation And Structure
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Molecular Dynamics Simulations Of Metallic Glass Formation And Structure
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Author : David C. Riegner
language : en
Publisher:
Release Date : 2016
Molecular Dynamics Simulations Of Metallic Glass Formation And Structure written by David C. Riegner and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with categories.
Metallic glasses, a class of metal alloys which lack a periodic crystal structure, exhibit exceptional property combinations not accessible by other classes of materials. In spite of promise for widespread application, metallic glasses are difficult to synthesize and understanding of their structure and behavior is limited compared to crystalline alloys. There is no predictive criterion for determining if a particular alloy is capable of forming glass. Numerous glass-forming alloys have been reported, spanning a wide range of possible properties largely through trial and error. Engineering of these materials is difficult, as the connection between atomic structure and macroscopic behavior is not sufficiently developed to exploit particular behaviors in any intentional capacity. Using Molecular Dynamics (MD) simulations, three metallic glass-forming systems, Al-La, Cu-Zr and Cu-Ti-Zr were investigated and compared with the intention of connecting structure to properties and illuminating differences in glass-forming behavior in different alloys. From these simulations a specific mechanism occurring in the liquid, the changing of nearest neighbor environments, was identified and correlated to liquid viscosity. The change in viscosity with temperature, called fragility, was connected to this atomic-scale behavior allowing glass formers and non-glass formers in the Al-La alloys system to be separated from each other. The structure of each glass is readily available from these simulations, and the changes to neighbor environments in Al-La and Cu-Zr alloys, were found to be very similar when comparing the smaller atom type (Al, Cu). Differences in system-wide behavior for Al-La and Cu-Zr can be described based upon the behavior of the larger atom type (La, Zr), where Zr causes a major change in behavior as the majority component not exhibited by even very La-rich alloys. This dissimilarity between La and Zr provides a plausible explanation for Cu-Zr’s superior glass-forming ability compared to Al-La. Experimental data indicated that Cu-Ti-Zr achieve maximum glass-forming ability near Cu51.7Zr36.7Ti11.6. The addition of Ti to the Cu-Zr binary system causes a decrease in nearest-neighbor-switching events and stabilizes structures formed in the liquid, rather than destroying them. Cu51.7Zr36.7Ti11.6 also divides two compositional regions of hardness dependence: above 37% Zr the hardness scales with the concentration of Cu, while below 37% Zr the hardness scales with the concentration of Ti. Based on concepts developed for Al-La and Cu-Zr it was revealed that removing Cu drastically reduced the number of efficiently-packed Cu-centered structures. Below 37% Zr this effect is compensated by an increase in other dense structures but above 37% the effect is both more potent and uncompensated. The loss of these structures is responsible for the changes in yield behavior, and has an effect on the GFA. Finally, extension of these simulations to additional systems requires new multi-component EAM potentials, an essential input for MD simulations. The Rapid Alloy Method for the Production of Accurate General Empirical Potentials (RAMPAGE) was developed to create new multi-component potentials from elemental potentials available in the literature. Using RAMPAGE, the characteristics identified in glass-forming systems can be investigated in other metallic systems.
Molecular Dynamics Simulation Of Nanostructured Materials
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Author : Snehanshu Pal
language : en
Publisher: CRC Press
Release Date : 2020-04-28
Molecular Dynamics Simulation Of Nanostructured Materials written by Snehanshu Pal and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-04-28 with Mathematics categories.
Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.
Metallic Glasses
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Author : Behrooz Movahedi
language : en
Publisher: BoD – Books on Demand
Release Date : 2016-08-17
Metallic Glasses written by Behrooz Movahedi and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-08-17 with Technology & Engineering categories.
Metallic glasses and amorphous materials have attracted much more attention in the last two decades. A noncrystalline solid produced by continuous cooling from the liquid state is known as a glass. From the other point of view, a noncrystalline material, obtained by any other process, for example, vapor deposition or solid-state processing methods such as mechanical alloying, but not directly from the liquid state, is referred to as an amorphous material. At this moment, bulk metallic glasses (BMG) are appearing as a new class of metallic materials with unique physical and mechanical properties for structural and functional usage. Extreme values of strength, fracture toughness, magnetic properties, corrosion resistance, and other properties have been registered in BMG materials.
Metallic Glasses
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Author : Hu Huang
language : en
Publisher: BoD – Books on Demand
Release Date : 2018-09-19
Metallic Glasses written by Hu Huang and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-09-19 with Technology & Engineering categories.
Metallic glasses are very promising engineering and functional materials due to their unique mechanical, chemical, and physical properties, attracting increasing attention from both scientific and industrial communities. However, their practical applications are greatly hindered due to three main problems: dimensional limit, poor tension plasticity, and difficulty in machining and shaping. Therefore, further investigation of these issues is urgently required. This book provides readers with recent achievements and developments in the properties and processing of metallic glasses, including mainly thermoplastic forming of metallic glasses (Chapter 2), atomic-level simulation of mechanical deformation of metallic glasses (Chapter 3), metallic glass matrix composites (Chapter 4), and tribo-electrochemical applications of metallic glasses (Chapters 5 and 6).
Molecular Dynamics For Materials Modeling
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Author : Snehanshu Pal
language : en
Publisher: CRC Press
Release Date : 2024-03-27
Molecular Dynamics For Materials Modeling written by Snehanshu Pal and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-03-27 with Technology & Engineering categories.
The book focuses on the correlation of mechanical behavior with structural evaluation and the underlying mechanisms through molecular dynamics (MD) techniques using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It provides representative examples of deformation behavior studies carried out using MD simulations through the LAMMPS platform, which provide contributory research findings toward the field of material technology. It also gives a general idea about the architecture of the coding used in LAMMPS and basic information about the syntax. Features: Provides a fundamental understanding of molecular dynamics simulation through LAMMPS Includes training on how to write LAMMPS input file scripts Discusses basics of molecular dynamics and fundamentals of nanoscale deformation behavior Explores molecular statics and Monte Carlo simulation technique Reviews key syntax implemented during simulation runs in LAMMPS, along with their functions This book is focused on researchers and graduate students in materials science, metallurgy, and mechanical engineering.
Metallic Glasses
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Author : Keith K.C. Chan
language : en
Publisher: MDPI
Release Date : 2018-07-02
Metallic Glasses written by Keith K.C. Chan and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-07-02 with Science categories.
This book is a printed edition of the Special Issue "Metallic Glasses" that was published in Metals
High Throughput Experimental And Computational Investigations Of Metallic Glass Structure And Glass Forming Ability
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Author : Juan Wang (Mechanical engineer)
language : en
Publisher:
Release Date : 2018
High Throughput Experimental And Computational Investigations Of Metallic Glass Structure And Glass Forming Ability written by Juan Wang (Mechanical engineer) and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018 with Electronic dissertations categories.
Despite intense interest, identifying the structural origin of glass forming ability in metallic alloys remains a challenge due to the difficulty of describing the evolution of the long-range disordered structure from the liquid. In this thesis, we integrate high-throughput experimental methods with computational simulations to study glass formation and the resulting mechanical properties, with a primary focus on the Al-Ni-Zr system. Based on our investigation of the structural and cluster evolution using molecular dynamics simulations, we report the variance of the fraction of different types of atomic clusters in the liquid as a potential parameter to predict glass formation. The predictive power of the variance in the liquid state was verified by comparison with alloy libraries synthesized by a highly efficient laser deposition technique. Experimentally, glass formation was found over a wide compositional range centered on Al21.4Ni23.9Zr54.7, which is in excellent agreement with the simulations. Because the variance of cluster fractions at temperatures above the crystallization temperature is independent of quench rate as well as any particular cluster type, we believe this method could be extended to any alloy system, including those of higher complexity.Building upon this work, we examine the fundamental factors that determine the distribution and volume fraction of the crystal nucleation in simulated Al20Ni60Zr20 metallic glass/crystalline composites. The results show that the initial distribution of the atoms does not contribute to the final faction of atoms that form BCC-coordinated crystals in the composite. However, one major factor that affects the crystalline fraction is the temperature at which the stable nuclei form. The stability of Al-centered 0, 3, 6, 4 clusters also plays an important role in the final percentage of the ordered atoms.Finally, nanoindentation was performed to identify trends in hardness and indentation modulus with composition. The relationship between cluster structure and the observed mechanical behavior was evaluated by molecular dynamic simulation in Al-Ni-Zr system. By addressing the local mechanical property-cluster structure-glass forming ability relationship in this system, this study expands the understanding of the relationship of atomic structure, macroscopic mechanical behavior and glass forming ability.
Proceedings Of Pp1594 Topological Engineering Of Ultrastrong Glasses
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Author : Lothar Wondraczek
language : en
Publisher: Frontiers Media SA
Release Date : 2021-02-25
Proceedings Of Pp1594 Topological Engineering Of Ultrastrong Glasses written by Lothar Wondraczek and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-25 with Technology & Engineering categories.
Metallic Glasses And Their Composites
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Author : D.V. Louzguine
language : en
Publisher: Materials Research Forum LLC
Release Date : 2021-01-05
Metallic Glasses And Their Composites written by D.V. Louzguine and has been published by Materials Research Forum LLC this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-05 with Technology & Engineering categories.
Metallic glasses and their crystal/glass composites find ever more applications in such fields as mini transformers, microelectromechanical devices, pressure sensors, precision surgical instruments, biological implants and sportive goods (springs, diaphragms, membranes, knife blades, electromagnetic wave shields, optical mirrors, power inductors, Coriolis flow meters, etc.). The book reviews recent research and suggests future developments, e.g. in the area of dual-phase composite/hybrid materials. Keywords: Metallic Glasses, Crystal/Glass Composites, Dual-phase Composite/Hybrid Materials, Supercooled Liquid, Devitrification, Magnetic Materials, Microelectromechanical Devices, Pressure Sensors, Orthopedic Screws, Precision Instruments, Biological Implants, Electromagnetic Wave Shields, Optical Mirrors, Power Inductors, Coriolis Flow Meters.
Tms 2015 144th Annual Meeting And Exhibition
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Author : The Minerals, Metals & Materials Society (TMS)
language : en
Publisher: John Wiley & Sons
Release Date : 2015-02-26
Tms 2015 144th Annual Meeting And Exhibition written by The Minerals, Metals & Materials Society (TMS) and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-26 with Technology & Engineering categories.
The TMS 2015 Annual Meeting Supplemental Proceedings is a collection of papers from the TMS 2015 Annual Meeting & Exhibition, held March 15-19 in Orlando, Florida, USA. The papers in this volume represent 33 symposia from the meeting. This volume, along with the other proceedings volumes published for the meeting, and archival journals, such as Metallurgical and Materials Transactions and Journal of Electronic Materials, represents the available written record of the 73 symposia held at TMS2015. This proceedings volume contains both edited and unedited papers; the unedited papers have not necessarily been reviewed by the symposium organizers and are presented "as is." The opinions and statements expressed within the papers are those of the individual authors only, and no confirmations or endorsements are intended or implied.