Molecular Dynamics Simulations Of Disordered Materials

Author : Carlo Massobrio
Publisher : Springer
ISBN 13 : 3319156756
Total Pages : 540 pages
Book Rating : 4.50/5 ( download)

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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.

Author : Carlo Massobrio
Publisher :
ISBN 13 : 9783319156767
Total Pages : pages
Book Rating : 4.64/5 ( download)

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Download or read book Molecular Dynamics Simulations of Disordered Materials written by Carlo Massobrio and published by . This book was released on 2015 with total page 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.

Author : Qi Zhou
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.36/5 ( download)

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Download or read book Decoding the Genome of Disordered Materials written by Qi Zhou and published by . This book was released on 2023 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomistic simulations can offer direct access to the atomic structure of glasses, which is otherwise invisible from conventional experiments. However, molecular dynamics (MD) simulations of glasses based on the melt quenching technique remain plagued by the use of high cooling rates, while reverse Monte Carlo (RMC) modeling can yield non-unique solutions. Here, we adopt the force-enhanced atomic refinement (FEAR) method to overcome these limitations and decipher the atomic structure of a sodium silicate glass. We show that FEAR offers an unprecedented description of the atomic structure of sodium silicate, wherein the simulated configuration simultaneously exhibits enhanced agreement with experimental diffraction data and higher energetic stability as compared to those generated by MD or RMC. This result allows us to reveal new insights into the atomic structure of sodium silicate glasses. Specifically, we show that sodium silicate glasses exhibit a more ordered medium- range order structure than previously suggested by MD simulations. These results pave the way toward an increased ability to accurately describe the atomic structure of glasses.

Author : Lichang Wang
Publisher : BoD – Books on Demand
ISBN 13 : 9535104438
Total Pages : 440 pages
Book Rating : 4.38/5 ( download)

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Download or read book Molecular Dynamics written by Lichang Wang and published by BoD – Books on Demand. This book was released on 2012-04-05 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures

Author : S. K. Tripathi
Publisher : Alpha Science Int'l Ltd.
ISBN 13 : 9788173194634
Total Pages : 292 pages
Book Rating : 4.37/5 ( download)

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Download or read book Disordered Materials written by S. K. Tripathi and published by Alpha Science Int'l Ltd.. This book was released on 2003 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the National Conference on "Recent Developments on Disordered Materials", held in Dept. of Physics, Panjab University, Chandigarh, on 15-16 March, 2001; contributed papers.

Author : Kurt Binder
Publisher : World Scientific
ISBN 13 : 9812565108
Total Pages : 456 pages
Book Rating : 4.05/5 ( download)

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Download or read book Glassy Materials and Disordered Solids written by Kurt Binder and published by World Scientific. This book was released on 2005 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: The physics of glassy materials and disordered solids presents a challenging area of study. This book provides an introduction to important concepts, such as percolation, fractals, spin glasses, and glasses. It is useful for researchers on amorphous materials, and is also intended for theorists and experimentalists.

Author : Kurt Binder
Publisher : World Scientific Publishing Company
ISBN 13 : 9813106611
Total Pages : 452 pages
Book Rating : 4.11/5 ( download)

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Download or read book Glassy Materials and Disordered Solids written by Kurt Binder and published by World Scientific Publishing Company. This book was released on 2005-10-07 with total page 452 pages. Available in PDF, EPUB and Kindle. Book excerpt: The physics of glassy materials and disordered solids presents students with an area of study much more challenging than the physics of crystalline solids. Written by two recognized experts in the field, this highly readable book tackles the subject with the student firmly in mind, beginning with a pedagogical introduction to important concepts such as percolation, fractals, spin glasses, and glasses. Making use of these concepts, the authors show that such systems share many common aspects that can be described within the framework of statistical mechanics. The book is also an essential standard text for researchers on amorphous materials, equally accessible for theorists and experimentalists.

Author : Jincheng Du
Publisher : John Wiley & Sons
ISBN 13 : 1118939069
Total Pages : 564 pages
Book Rating : 4.62/5 ( download)

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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.

Author : Jincheng Du
Publisher : John Wiley & Sons
ISBN 13 : 1118940245
Total Pages : 564 pages
Book Rating : 4.42/5 ( download)

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Download or read book Atomistic Simulations of Glasses written by Jincheng Du and published by John Wiley & Sons. This book was released on 2022-03-29 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.

Author : Dieter Richter
Publisher : Springer
ISBN 13 :
Total Pages : 346 pages
Book Rating : 4.46/5 ( download)

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Download or read book Dynamics of Disordered Materials written by Dieter Richter and published by Springer. This book was released on 1989 with total page 346 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains the proceedings of a workshop held at the Institute Laue-Langevin in Grenoble in September 1988. Review articles and contributed papers survey recent theoretical and experimental developments on disordered materials and in particular on glasses. A large part of the book concerns the recently proposed mode-coupling approach to the behaviour of a viscous liquid around its glass transition, where the relevant dynamics extend over a broad range in time scales and the application of quite different experimental techniques becomes essential. Contributions report on experiments using dielectric relaxation, NMR or light scattering techniques, and especially neutron scattering techniques. One signature of disordered materials is the occurrence of an excess vibrational density of states at low frequencies. Some situations are presented where the density of states can be understood by taking into account the peculiarities of intra- and intermolecular motions. Another approach to the dynamics of disordered materials is the fracton picture, developed to describe the excitations of fractal objects. Several contributions discuss the dynamics of such fractals, studying mainly the vibrational density of states, and some discuss the application of the fracton concept to materials without a fractal structure like glasses.