Download or read book Atomistic Simulations of Glasses written by Jincheng Du and published by John Wiley & Sons. This book was released on 2022-04-05 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: A complete reference to computer simulations of inorganic glass materials In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems. The authors describe simulations of silica, silicate, aluminosilicate, borosilicate, phosphate, halide and oxyhalide glasses with up-to-date information and explore the challenges faced by researchers when dealing with these systems. Both classical and ab initio methods are examined and comparison with experimental structural and property data provided. Simulations of glass surfaces and surface-water reactions are also covered. Atomistic Simulations of Glasses includes multiple case studies and addresses a variety of applications of simulation, from elucidating the structure and properties of glasses for optical, electronic, architecture applications to high technology fields such as flat panel displays, nuclear waste disposal, and biomedicine. The book also includes: A thorough introduction to the fundamentals of atomistic simulations, including classical, ab initio, Reverse Monte Carlo simulation and topological constraint theory methods Important ingredients for simulations such as interatomic potential development, structural analysis methods, and property calculations are covered Comprehensive explorations of the applications of atomistic simulations in glass research, including the history of atomistic simulations of glasses Practical discussions of rare earth and transition metal-containing glasses, as well as halide and oxyhalide glasses In-depth examinations of glass surfaces and silicate glass-water interactions Perfect for glass, ceramic, and materials scientists and engineers, as well as physical, inorganic, and computational chemists, Atomistic Simulations of Glasses: Fundamentals and Applications is also an ideal resource for condensed matter and solid-state physicists, mechanical and civil engineers, and those working with bioactive glasses. Graduate students, postdocs, senior undergraduate students, and others who intend to enter the field of simulations of glasses would also find the book highly valuable.

Download or read book Atomistic Simulations of Borosilicate Glassess written by Kuo Hao Lee and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: It has been challenging to understand the cracking behavior of oxide glasses under sharp contact due to the complicated stress state in the samples and compositional dependence of the mechanical behavior of glasses. Molecular dynamics (MD) is a powerful technique to study materials structure and properties. By taking advantage of its capability of providing the time-dependent trajectories of all atoms in the system, the in-situ observation of mechanical deformation can be achieved. In this research, we used MD simulations to study the mechanical response of two commercial multi-component borosilicate glasses, Borofloat®33 (Boro33) and N-BK7® (N-BK7), under different loading conditions to obtain a more complete picture of the deformation mechanism of the indented glass from the perspective of atomic scale. This dissertation can be divided into five parts. In the first part, the performances of two sets of classical interatomic potentials for borosilicate glasses were evaluated in terms of structural and elastic properties for the two glass compositions. The results were also compared with available experimental data. It was found that the potential by Wang et al. [M. Wang, N.M. Anoop Krishnan, B. Wang, M.M. Smedskjaer, J.C. Mauro, and M. Bauchy, J. Non. Cryst. Solids, 498 294--304 (2018)] provides a closer N4 value for Boro33 but underpredicts the N4 value for N-BK7. In contrast, the N4 value of N-BK7 using the potential of Deng and Du [L. Deng and J. Du, J. Am. Ceram. Soc., 102 [5] 2482--2505 (2019)] agrees well with the experimental data, but that of Boro33 is overpredicted. Our result also indicates that Wang's potential gives a better prediction in the short-range structure, while Du's potential provides a closer medium-range structure compared with the experimental data. Neither set of potentials is able to provide accurate predictions of elastic moduli. Wang's potential predicts lower elastic modulus due to the underpredicted N4 value, whereas Du's potential yields higher elastic modulus compared with the experimental values, resulting from its overpredicted N4 value. The second part presents the results from cold compression-decompression MD simulations of the borosilicate glasses. Our results suggest that the densification of these two borosilicate glasses involves different types of structural changes. The fraction of permanent densification can be correlated to the change in intermediate-range structure. By performing Voronoi analysis, the contributions to densification from different cation types in these two multicomponent borosilicate glasses were qualified. It was found that 3-coordinated cations facilitate the densification process, and higher-coordinated cations are relatively stable and can even show a slight expansion in their Voronoi volume. The third part describes the shear behaviors of the borosilicate glasses under different pressures. It was found that the addition of alkali ions lowers the yield stress and changes the pressure dependence of shear modulus. Moreover, shear-induced densification was observed in both glasses. The results show that the decreases of the oxygen-centered bond angle and the coordination number change of B are responsible for the density changes at low pressures, and the increase of 5-coordinated Si is the dominant mechanism for densification at high pressures. The atomic shear stress was calculated the results suggest that B is able to relax mechanical stress more easily under pressurized shear compared to other element types. By analyzing the nonaffine displacement of atoms, it was found that N-BK7 exhibits more localized plastic deformation compared to Boro33 at low pressures and the local rearrangements in both glasses become more homogeneous with increasing pressure. The mean squared nonaffine displacement curves show that alkali ions have the highest mobility induced by shear compared to the network formers and B is more mobile than Si for both glasses. It was also observed that plastic deformation tends to take place around boron atoms for Boro33, whereas it occurs in the alkali-rich regions for N-BK7, indicating that these two glasses have different atomic-scale deformation mechanisms. In the fourth part, the plasticity of the two glasses under tension was investigated by implementing a uniaxial tension test using MD simulations. A bond-switching mechanism is found to be responsible for the plastic response of both glasses and is governed by the increasing rate of non-bridging oxygen (NBO) production during the uniaxial tension. It was found that the amount of B4OSi4 linkages in the glass governs the stress drop after yielding, due to its higher tendency to create NBOs compared to Si4OSi4. Also, the initial existence of NBOs weakens the critical stress for breaking the B4-O bond in B4OSi4, which in turn lowers the yield strength of the glass. The last part describes the effects of pressure on elastic properties, surface energy, and fracture toughness (K_IC) of the borosilicate glasses. It was found that the impact on K_IC is mainly dominated by the change of Young's modulus under pressure, which is proportional to the relative change in density. Between the two glasses under investigation, K_IC can be improved more effectively by the hot-compression process for Boro33, due to its higher concentration of 3-coordinated boron (B3), which facilitates densification via B3 to B4 conversion under compression.

Download or read book Atomistic simulations of Silicate Glasses written by Seung Ho Hahn and published by . This book was released on 2020 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Silicate-based glasses are one of the most versatile materials in terms of technological perspective with a wide range of industrial applications. In most cases, glass products are exposed to various aqueous environments (either humid air or liquid water) and subject to physical contact with foreign objects, which leads to deterioration of chemical and mechanical properties of glass surfaces. Therefore, understanding their interactions with adsorbed interfacial water molecules is critical as it can provide physical insights needed for rational design of more durable glasses. Experimental characterization approaches have been applied to tackle difficult problems associated with the complex nature of glass surfaces but they are often limited by the time-scale resolution. As a result, they have failed to offer important structural characteristics and chemical reaction mechanisms under dynamic processes happening at the glass surface. To complement the challenges that experimental endeavors are encountering, this dissertation aims to provide a comprehensive understanding of water interactions of silicate glass surfaces using atomistic-scale simulations techniques. In particular, ReaxFF reactive force field-based molecular dynamics (MD) simulations are employed to study two distinct surface phenomena, i) surface water reaction and ii) surface mechanochemical wear process. These studies represent the surface damage process of silicate glass in the absence and presence of mechanical actions, respectively. The first part of this dissertation describes the water interactions of a silicate glass with readily leachable alkali (sodium) ions. In this study, highly complex surface chemistry, including proton/water exchange with the sodium ions, formation of relatively long-living sodium-hydroxide ionic complexes at the glass surface and eventual dissolution of those ion pairs into the water phase are described. Also, surface mapping of water binding energy to the glass surface is evaluated at different stages of the glass-water reaction, which would be relevant to assess the chemical durability of the glass materials based on the glass network topology. After the transport behavior and glass-water reaction mechanism at the surface has been identified, the mechanochemical wear process of sodium silicate glass rubbed with amorphous silica in the absence and presence of interfacial water molecules is covered in the second part of this dissertation. The effect of water molecules on the shear-induced chemical reaction at the sliding interface was investigated and the dependence of wear on the number of interfacial water molecules in ReaxFF-MD simulations was found to be qualitatively in reasonable agreement with the experimental data. The large-scale atomistic simulation approaches with ReaxFF reactive force field presented in this dissertation alleviates the limitations of DFT calculations and experiments, providing new and meaningful insights on the chemical dynamics associated within the glass-water interface.

Download or read book Borate Glasses written by L. D. Pye and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 631 pages. Available in PDF, EPUB and Kindle. Book excerpt: Boron Oxide plays a key role in numerous glasses of high technological importance, yet its role in glass structure is far from clear. Indeed, in recent years there have been serious chal lenges to previous structure concepts for both crystalline and glassy borates. These challenges were sufficient to warrant a re examination of the structure of borate glasses using the most pow erful tools currently available. To provide a suitable forum for this undertaking, a four-day conference on "Boron in Glass and Glass Ceramics" was convened at Alfred University, June 3-8, 1977 to review the best scientific thinking on structure and to debate conflicting views and discuss properties and applications of borate glasses. This conference was also the first in a New University series on Glass Science to be rotated among Alfred University, The Pensyl vania State University, Rensselaer Polytechnic Institute, and the University of Missouri-Rolla. The present volume represents the proceedings of the first conference in this series. The volume begins with a review of the remarkable contribution of Jan Krogh-Moe to the understanding of the structure of Borate glasses. This review, authored by Professor N. J. Kreidl, concludes by dedicating the proceedings of this conference as a Krogh-Moe Fest schrift. The volume continues with a historical review by D. L. Griscom, originally prepared for circulation to the contributors prior to the conference. An Epilogue to the opening chapter brings the survey up-to-date in light of the conference papers.

Download or read book Molecular Dynamics Simulations of the Structures and Properties of Aluminosilicate and Borosilicate Glasses written by Mengguo Ren and published by . This book was released on 2018 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Encyclopedia of Glass Science Technology History and Culture Two Volume Set written by Pascal Richet and published by John Wiley & Sons. This book was released on 2021-02-05 with total page 1568 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Encyclopedia begins with an introduction summarizing itsscope and content. Glassmaking; Structure of Glass, GlassPhysics,Transport Properties, Chemistry of Glass, Glass and Light,Inorganic Glass Families, Organic Glasses, Glass and theEnvironment, Historical and Economical Aspect of Glassmaking,History of Glass, Glass and Art, and outlinepossible newdevelopments and uses as presented by the best known people in thefield (C.A. Angell, for example). Sections and chapters arearranged in a logical order to ensure overall consistency and avoiduseless repetitions. All sections are introduced by a briefintroduction and attractive illustration. Newly investigatedtopics will be addresses, with the goal of ensuring that thisEncyclopedia remains a reference work for years to come.

Download or read book Handbook of Glass Properties written by Narottam P. Bansal and published by Elsevier. This book was released on 2013-10-22 with total page 691 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is a compilation of data on the properties of glasses. The authors have critically examined and correlated the most reliable data on the properties of multicomponent commercial silicate glasses, vitreous silica, and binary and ternary laboratory glasses. Thermodynamic, thermal, mechanical, electrical, and transport properties are covered. Measurement methods and appropriate theories are also discussed.

Download or read book Fiberglass Science and Technology written by Hong Li and published by Springer Nature. This book was released on 2021-08-20 with total page 555 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book highlights recent developments in fiberglass research and technology development, including high-performance fiberglass chemistry; in-depth glass network structure information derived from the-state-of-the-art spectroscopic measurements, molecular dynamics simulations, and their correlations with properties; fiber surface chemistry in relation to sizing chemistry - a critical part of composite performance; fiber process stability; fundamental understanding of the batch-to-melt conversion processes and melt flow simulations; and environmental concerns such as energy efficiency and emission of volatile species, which are key to environmentally-friendly product manufacturing. The book aims to guide fiberglass researchers and manufacturers towards better awareness and, perhaps, provides potential options for global ecosystem management. More than 500 current references are included, which will enable researchers from fiber glass industry and research institution access to the most recent progress in fiberglass science and technology. Advances scientific understanding of fiberglass-forming processes, rising in popularity as a building material throughout the world; Describes the current advances in the structure and formation of fiber glass, beginning with chemistry, a wide range of characterizations, and processes, through to applications; Contains information on environmental aspects of fiberglass production, addressing energy consumption and emission.

Download or read book Fundamentals of Inorganic Glasses written by Arun K. Varshneya and published by Elsevier. This book was released on 2019-05-09 with total page 753 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fundamentals of Inorganic Glasses, Third Edition, is a comprehensive reference on the field of glass science and engineering that covers numerous, significant advances. This new edition includes the most recent advances in glass physics and chemistry, also discussing groundbreaking applications of glassy materials. It is suitable for upper level glass science courses and professional glass scientists and engineers at industrial and government labs. Fundamental concepts, chapter-ending problem sets, an emphasis on key ideas, and timely notes on suggested readings are all included. The book provides the breadth required of a comprehensive reference, offering coverage of the composition, structure and properties of inorganic glasses. Clearly develops fundamental concepts and the basics of glass science and glass chemistry Provides a comprehensive discussion of the composition, structure and properties of inorganic glasses Features a discussion of the emerging applications of glass, including applications in energy, environment, pharmaceuticals, and more Concludes chapters with problem sets and suggested readings to facilitate self-study

Download or read book Ordered and Disordered Cubic Systems Pyrochlore to Fluorite Now and the Horizon written by Gordon James Thorogood and published by Frontiers Media SA. This book was released on 2022-02-18 with total page 170 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Molecular Dynamics Simulations of Disordered Materials written by Carlo Massobrio and published by Springer. This book was released on 2015-04-22 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.

Download or read book Overall Aspects of Non Traditional Glasses Synthesis Properties and Applications written by Helena Cristina de Sousa Pereira Meneses e Vasconcelos and published by Bentham Science Publishers. This book was released on 2016-05-01 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: The considerable proliferation of new glasses during the second half of the 20th century (germanate, vanadate, bismuthate, tellurite, chalchogenide glasses, etc.) brought about the use the plural form of the 4 generic glass denomination, in order to be able to index each emerging glass family by its proper name, as well as to classify them methodically. Together with its great compositional versatility, the peculiar characteristics of glass (non-crystalline structure with short-range order, continuous network with no intergranular boundaries, isotropy, easy to be formed into a plastic state inside a wide temperature range) allow for a freedom of design and adaptability that few materials are able to offer. All these circumstances have contributed to the fact that, in the last seventy years, glass has acquired the multiple and varied appearance of its new families, without losing neither its original image nor its soda-lime-silica traditional composition, destined for the huge industrial manufacture of its conventional products.

Download or read book Annual Meeting Abstracts written by American Ceramic Society. Meeting and published by . This book was released on 1998 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Introduction to Glass Science and Technology written by James E Shelby and published by Royal Society of Chemistry. This book was released on 2015-11-06 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a concise and inexpensive introduction for an undergraduate course in glass science and technology. The level of the book has deliberately been maintained at the introductory level to avoid confusion of the student by inclusion of more advanced material, and is unique in that its text is limited to the amount suitable for a one term course for students in materials science, ceramics or inorganic chemistry. The contents cover the fundamental topics of importance in glass science and technology, including glass formation, crystallization, phase separation and structure of glasses. Additional chapters discuss the most important properties of glasses, including discussion of physical, optical, electrical, chemical and mechanical properties. A final chapter provides an introduction to a number of methods used to form technical glasses, including glass sheet, bottles, insulation fibre, optical fibres and other common commercial products. In addition, the book contains discussion of the effects of phase separation and crystallization on the properties of glasses, which is neglected in other texts. Although intended primarily as a textbook, Introduction to Glass Science and Technology will also be invaluable to the engineer or scientist who desires more knowledge regarding the formation, properties and production of glass.

Download or read book Silicate Glasses and Melts written by Bjorn O. Mysen and published by Elsevier. This book was released on 2018-11-27 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: Silicate Glasses and Melts, Second Edition describes the structure-property-composition relationships for silicate glasses and melts from a geological and industrial perspective. Updated sections include (i) characterization of silicate melt and COHN fluid structure (with and without dissolved silicate components) with pressure, temperature, and redox conditions and responses of structural variables to chemical composition, (ii) determination of solubility and solution mechanisms of COHN volatiles in silicate melts and minerals and of solubility and solution mechanisms of silicate components in COHN fluids, and (iii) effects of very high pressure on structure and properties of melts and glasses. This new book is an essential resource for researchers in a number of fields, including geology, geophysics, geoscience, volcanology, material science, glass science, petrology and mineralogy. Brings together multidisciplinary research scattered across the scientific literature into one reference, with a focus on silicate melts and their application to natural systems Emphasizes linking melt properties to melt structure Includes a discussion of the pros and cons of the use of glass as a proxy for melt structure and properties Written by highly regarded experts in the field who, among other honors, were the 2006 recipients of the prestigious G.W. Morey award of the American Ceramic Society

Download or read book Geological Melts written by Daniel R. Neuville and published by Walter de Gruyter GmbH & Co KG. This book was released on 2022-07-04 with total page 1108 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 87 of Reviews in Mineralogy and Geochemistry covers fundamental aspects of the nature of silicate melts and the implications for the systems in which they participate, both technological and natural. The contents of this volume may perhaps best be summarized as structure – properties – dynamics. The volume contains syntheses of short and medium range order, structure-property relationships, and computation-based simulations of melt structure. It continues with analyses of the properties (mechanical, diffusive, thermochemical, redox, nucleation, rheological) of melts. The dynamic behavior of melts in magmatic and volcanic systems, is then treated in the context of their behavior in magma mixing, strain localization, frictional melting, magmatic fragmentation, and hot sintering. Finally, the non-magmatic, extraterrestrial and prehistoric roles of melt and glass are presented in their respective contexts.

Download or read book Springer Handbook of Glass written by J. David Musgraves and published by Springer Nature. This book was released on 2019-11-08 with total page 1851 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook provides comprehensive treatment of the current state of glass science from the leading experts in the field. Opening with an enlightening contribution on the history of glass, the volume is then divided into eight parts. The first part covers fundamental properties, from the current understanding of the thermodynamics of the amorphous state, kinetics, and linear and nonlinear optical properties through colors, photosensitivity, and chemical durability. The second part provides dedicated chapters on each individual glass type, covering traditional systems like silicates and other oxide systems, as well as novel hybrid amorphous materials and spin glasses. The third part features detailed descriptions of modern characterization techniques for understanding this complex state of matter. The fourth part covers modeling, from first-principles calculations through molecular dynamics simulations, and statistical modeling. The fifth part presents a range of laboratory and industrial glass processing methods. The remaining parts cover a wide and representative range of applications areas from optics and photonics through environment, energy, architecture, and sensing. Written by the leading international experts in the field, the Springer Handbook of Glass represents an invaluable resource for graduate students through academic and industry researchers working in photonics, optoelectronics, materials science, energy, architecture, and more.