The Structure of Amorphous Materials using Molecular Dynamics: (IOP ebooks)

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. A roadmap of correct and efficient use is also provided using clear examples. The book concludes with a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials. While the majority of systems studied are disordered chalcogenides, the ideas, concepts and methodologies involved are easily applicable to any system, providing a universal manual well-adapted to a wide range of practitioners, from graduate students to experienced researchers. Key Features: Describes the structure of amorphous materials using molecular dynamics through research conducted by a single author over an extended period of time 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 Provides a roadmap of correct and efficient use using clear examples Includes a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials Covers ideas, concepts and methodologies that are easily applicable to any system Provides a universal manual well-adapted to a wide range of practitioners, from graduate students to experienced researchers

Table of Contents:
Preface About the Author Acknowledgments 1 Introduction 2 Amorphous materials via atomic-scale modelling 3 Molecular dynamics to describe (amorphous) materials 4 A practical roadmap for FPMD on amorphous materials 5 Cases treated via Classical Molecular Dynamics 6 The atomic structure of disordered networks 7 The effect of pressure on the structure of glassy GeSe2 and GeSe4 8 Structural changes with composition in GexSe1−x glassy chalcogenides 9 Moving ahead, better and bigger: GeS2, GeSe9 and GeSe4 vs GeS4 10 Accounting for dispersion forces: glassy GeTe4 and related examples 11 Ternary systems for applications: meeting the challenge 12 Past, Present and Future

About the Author :
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.