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Molecular Dynamics Simulations of Disordered Materials

From Network Glasses to Phase-Change Memory Alloys

  • Book
  • © 2015

Overview

Editors:
  1. Carlo Massobrio

    1. IPCMS, Strasbourg University, Strasbourg, France

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  2. Jincheng Du

    1. Dept. of Materials Science and Engineeri, University of North Texas, Denton, USA

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  3. Marco Bernasconi

    1. Dept. of Materials Science, University of Milan Bicocca, Milan, Italy

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  4. Philip S. Salmon

    1. Dept. of Physics, University of Bath, Bath, United Kingdom

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    You can also search for this editor in PubMed   Google Scholar

  • Provides a methodological overview of how to use molecular dynamics to understand the structure of glasses
  • Includes a collection of the most updated results on the atomic structure of prototypical glassy materials
  • A valuable guide to modeling glasses for graduate students, researchers and experts in the area
  • Includes supplementary material: sn.pub/extras

Part of the book series: Springer Series in Materials Science (SSMATERIALS, volume 215)

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Table of contents (19 chapters)

  1. Front Matter

    Pages i-xix
    Download chapter PDF

  2. The Atomic-Scale Structure of Network Glass-Forming Materials

    • Philip S. Salmon, Anita Zeidler
    Pages 1-31

  3. First-Principles Molecular Dynamics Methods: An Overview

    • Mauro Boero, Assil Bouzid, Sebastien Le Roux, Burak Ozdamar, Carlo Massobrio
    Pages 33-55

  4. Metadynamics Simulations of Nucleation

    • Ider Ronneberger, Riccardo Mazzarello
    Pages 57-85

  5. Challenges in Modeling Mixed Ionic-Covalent Glass Formers

    • Liping Huang, John Kieffer
    Pages 87-112

  6. Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

    • Alfonso Pedone, Maria Cristina Menziani
    Pages 113-135

  7. Recrystallization of Silicon by Classical Molecular Dynamics

    • Evelyne Lampin
    Pages 137-156

  8. Challenges in Molecular Dynamics Simulations of Multicomponent Oxide Glasses

    • Jincheng Du
    Pages 157-180

  9. Structural Insight into Transition Metal Oxide Containing Glasses by Molecular Dynamic Simulations

    • Monia Montorsi, Giulia Broglia, Consuelo Mugoni
    Pages 181-213

  10. Modelling Networks in Varying Dimensions

    • Mark Wilson
    Pages 215-254

  11. Rationalizing the Biodegradation of Glasses for Biomedical Applications Through Classical and Ab-initio Simulations

    • Antonio Tilocca
    Pages 255-273

  12. Topological Constraints, Rigidity Transitions, and Anomalies in Molecular Networks

    • M. Micoulaut, M. Bauchy, H. Flores-Ruiz
    Pages 275-311

  13. First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements

    • Assil Bouzid, Sébastien Le Roux, Guido Ori, Christine Tugène, Mauro Boero, Carlo Massobrio
    Pages 313-344

  14. Molecular Modeling of Glassy Surfaces

    • Guido Ori, Carlo Massobrio, Assil Bouzid, B. Coasne
    Pages 345-365

  15. Rings in Network Glasses: The \(\mathrm{B_2O_3}\) Case

    • Guillaume Ferlat
    Pages 367-414

  16. Functional Properties of Phase Change Materials from Atomistic Simulations

    • Sebastiano Caravati, Gabriele C. Sosso, Marco Bernasconi
    Pages 415-440

  17. Ab Initio Molecular-Dynamics Simulations of Doped Phase-Change Materials

    • J. M. Skelton, T. H. Lee, S. R. Elliott
    Pages 441-456

  18. The Prototype Phase Change Material \({\mathrm{Ge}_2}{\mathrm{Sb}_2}{\mathrm{Te}_5}\): Amorphous Structure and Crystallization

    • Jaakko Akola, Janne Kalikka, Robert O. Jones
    Pages 457-484

  19. Amorphous Phase Change Materials: Structure, Stability and Relation with Their Crystalline Phase

    • Jean-Yves Raty, Céline Otjacques, Rengin Peköz, Vincenzo Lordi, Christophe Bichara
    Pages 485-509

  20. Transition Metals in Phase-Change Memory Materials: Impact upon Crystallization

    • Binay Prasai, D. A. Drabold
    Pages 511-524
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Keywords

About this book

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.

Editors and Affiliations

  • IPCMS, Strasbourg University, Strasbourg, France

    Carlo Massobrio

  • Dept. of Materials Science and Engineeri, University of North Texas, Denton, USA

    Jincheng Du

  • Dept. of Materials Science, University of Milan Bicocca, Milan, Italy

    Marco Bernasconi

  • Dept. of Physics, University of Bath, Bath, United Kingdom

    Philip S. Salmon

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