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(s): Carlo Massobrio, Jincheng Du, Marco Bernasconi, Philip S. Salmon (eds.)
Series: Springer Series in Materials Science 215
Edition: 1
Publisher: Springer International Publishing
Year: 2015
Language: English
Pages: 529
Tags: Structural Materials; Numerical and Computational Physics; Mathematical Applications in the Physical Sciences; Appl.Mathematics/Computational Methods of Engineering; Ceramics, Glass, Composites, Natural Methods; Solid State Physics
Front Matter....Pages i-xix
The Atomic-Scale Structure of Network Glass-Forming Materials....Pages 1-31
First-Principles Molecular Dynamics Methods: An Overview....Pages 33-55
Metadynamics Simulations of Nucleation....Pages 57-85
Challenges in Modeling Mixed Ionic-Covalent Glass Formers....Pages 87-112
Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective....Pages 113-135
Recrystallization of Silicon by Classical Molecular Dynamics....Pages 137-156
Challenges in Molecular Dynamics Simulations of Multicomponent Oxide Glasses....Pages 157-180
Structural Insight into Transition Metal Oxide Containing Glasses by Molecular Dynamic Simulations....Pages 181-213
Modelling Networks in Varying Dimensions....Pages 215-254
Rationalizing the Biodegradation of Glasses for Biomedical Applications Through Classical and Ab-initio Simulations....Pages 255-273
Topological Constraints, Rigidity Transitions, and Anomalies in Molecular Networks....Pages 275-311
First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements....Pages 313-344
Molecular Modeling of Glassy Surfaces....Pages 345-365
Rings in Network Glasses: The \(\mathrm{B_2O_3}\) Case....Pages 367-414
Functional Properties of Phase Change Materials from Atomistic Simulations....Pages 415-440
Ab Initio Molecular-Dynamics Simulations of Doped Phase-Change Materials....Pages 441-456
The Prototype Phase Change Material \({\mathrm{Ge}_2}{\mathrm{Sb}_2}{\mathrm{Te}_5}\) : Amorphous Structure and Crystallization....Pages 457-484
Amorphous Phase Change Materials: Structure, Stability and Relation with Their Crystalline Phase....Pages 485-509
Transition Metals in Phase-Change Memory Materials: Impact upon Crystallization....Pages 511-524
Back Matter....Pages 525-529
