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The structure of amorphous materials using molecular dynamics /

This reference text demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances. The reader will learn the basic principles underlying molecular dynamics with a special...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Massobrio, C. (Carlo) (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2022]
Colección:IOP (Series). Release 22.
IOP ebooks. 2022 collection.
Temas:
Acceso en línea:Texto completo

MARC

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082 0 4 |a 530.4/1  |2 23 
100 1 |a Massobrio, C.  |q (Carlo),  |e author. 
245 1 4 |a The structure of amorphous materials using molecular dynamics /  |c Carlo Massobrio. 
264 1 |a Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) :  |b IOP Publishing,  |c [2022] 
300 |a 1 online resource (various pagings) :  |b illustrations (some color). 
336 |a text  |2 rdacontent 
337 |a electronic  |2 isbdmedia 
338 |a online resource  |2 rdacarrier 
490 1 |a [IOP release $release] 
490 1 |a IOP ebooks. [2022 collection] 
500 |a "Version: 20221201"--Title page verso. 
504 |a Includes bibliographical references. 
505 0 |a 1. Introduction -- 1.1. Why this book? 
505 8 |a 2. Amorphous materials via atomic-scale modeling -- 2.1. The inspiring role of Glass Science -- 2.2. From experiments to modelling : toward a connection with atomic-scale tools -- 2.3. Accessing properties : direct and reciprocal space -- 2.4. Describing the network topology -- 2.5. Correlating structural and electronic properties -- 2.6. Neutron scattering as experimental counterpart to MD 
505 8 |a 3. Molecular dynamics to describe (amorphous) materials -- 3.1. Molecular dynamics : what for? -- 3.2. Beyond two-body potentials -- 3.3. Potentials for iono-covalent systems -- 3.4. Thermostats for molecular dynamics -- 3.5. First-principles molecular dynamics via the Car-Parrinello method -- 3.6. Getting acquainted with the total energy -- 3.7. Glassy materials and FPMD : criteria and challenges 
505 8 |a 4. A practical roadmap for FPMD on amorphous materials -- 4.1. Choice of the description : classical potentials vs first-principles -- 4.2. Methodology : the unavoidable choices to be made -- 4.3. Creating a computer glass via MD : the initial conditions -- 4.4. Production of trajectories and the setup of a thermal cycle -- 4.5. Dealing with FPMD odds and ends (including non-adiabaticity) : the case of SiN -- 4.6. The CPMD code and some thoughts on how to approach the 'code issue' : an autobiographical perspective 
505 8 |a 5. Cases treated via classical molecular dynamics -- 5.1. Learning about glasses from a Lennard-Jones monoatomic system -- 5.2. Amorphization by solid-state reaction in a metallic alloy 
505 8 |a 6. The atomic structure of disordered networks -- 6.1. General consideration : where do we start from? -- 6.2. The structure of liquid and glassy GeSe2 -- 6.3. The origin of the first-sharp diffraction peak -- 6.4. FSDP in disordered network : some considerations before to go on -- 6.5. Evidence of FSDP in SCC(k) : examples -- 6.6. What to learn from SCC(k) vs Szz(k) -- 6.7. Improving the description of chemical bonding 
505 8 |a 7. The effect of pressure on the structure of glassy GeSe2 and GeSe4 -- 7.1. Is there any pressure left? -- 7.2. GeSe2 under pressure : a density-driven transition -- 7.3. GeSe4 under pressure : when theory and experiments agree 
505 8 |a 8. Structural changes with composition in GexSe1-x glassy chalcogenides -- 8.1. Composition makes the difference : early calculations on liquid GeSe4 -- 8.2. Glassy GeSe4 and glassy SiSe4 and the 'structural variability' -- 8.3. Altering stoichiometry by adding Ge : glassy Ge2Se3 
505 8 |a 9. Moving ahead, better and bigger : GeS2, GeSe9 and GeSe4 vs GeS4 -- 9.1. Introduction -- 9.2. Glassy GeS2 -- 9.3. Glassy GeSe9 -- 9.4. Glassy GeS4 as compared to glassy GeSe4 
505 8 |a 10. Accounting for dispersion forces : glassy GeTe4 and related examples -- 10.1. Introduction -- 10.2. Functional and dispersion forces : four models to understand their impact on glassy GeTe4 -- 10.3. Dispersion forces and disordered GeSe2 : can we make any progress? -- 10.4. How to select the best dispersion prescription for glassy GeTe4? Part I -- 10.5. How to select the best dispersion prescription for glassy GeTe4? Part II 
505 8 |a 11. Ternary systems for applications : meeting the challenge -- 11.1. Introduction -- 11.2. Ge2Sb2Te5 -- 11.3. Ga10Ge15Te75 
505 8 |a 12. Past, present and future -- 12.1. Past : what else beyond structure? -- 12.2. From past to present, from structural to thermal properties : thermal conductivity -- 12.3. Future : the quest of quantitative predictions goes on, thoughts, recommendations and some very recent results. 
520 3 |a This reference text demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances. The reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. 
521 |a Researchers working in the areas of amorphous/disordered materials or materials modelling. 
530 |a Also available in print. 
538 |a Mode of access: World Wide Web. 
538 |a System requirements: Adobe Acrobat Reader, EPUB reader, or Kindle reader. 
545 |a Dr. Carlo Massobrio is a first-class research director at the Institute of Physics and Chemistry of Materials at CNRS/University of Strasbourg in France. Dr. Massobrio has researched molecular dynamics for over 35 years. 
588 0 |a Title from PDF title page (viewed on December 5, 2022). 
650 0 |a Amorphous substances. 
650 0 |a Molecular dynamics. 
650 7 |a Materials science.  |2 bicssc 
650 7 |a TECHNOLOGY & ENGINEERING / Materials Science / General.  |2 bisacsh 
710 2 |a Institute of Physics (Great Britain),  |e publisher. 
776 0 8 |i Print version:  |z 9780750324342  |z 9780750324373 
830 0 |a IOP (Series).  |p Release 22. 
830 0 |a IOP ebooks.  |p 2022 collection. 
856 4 0 |u https://iopscience.uam.elogim.com/book/mono/978-0-7503-2436-6  |z Texto completo