Molecular Dynamics Simulations of Disordered Materials: From Network Glasses to Phase-Change Memory Alloys

ISBN-13: 9783319156743 / Angielski / Twarda / 2015 / 529 str.

Carlo Massobrio; Jincheng Du; Marco Bernasconi

Opis

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.

Spis treści

The atomic structure of network forming glass systems.- First-principles molecular dynamics methods applied to glasses.- Computational Modeling of Glasses: A QSPR perspective.- Novel methods for modeling network glasses modeling of silicate liquids.- The numerical challenge of sampling the energy landscape and the long-time dynamics of amorphous networks.- Topology and rigidity in connection to the understanding of the atomic structure of glasses.- Network modeling in variable dimensions.- Issues encountered during some recent molecular dynamics studies of glasses.- Recrystallization of silicon by classical molecular dynamics.- Surface properties of disordered silica during quenching.- First principles modeling of silicate liquids and glasses: interplay among structural, electronic and  vibrational properties.- Structure of network-forming glasses: new insights from a combined experimental and computational NMR approach.- First-principles modeling of chalcogenides.- Challenges in modeling mixed ionic-covalent glass formers.- Challenges in molecular dynamics simulations of multicomponent oxide glasses.- Ring statistics and the atomic structure of B2O3, B2S3 et B2O3-SiO2.- Structural Insight into Transition Metal Oxide containing glasses by Molecular Dynamic Simulations.- Rationalizing the behavior of glasses for biomedical applications through classical and ab-initio simulations.- Recent first-principles molecular dynamics work on phase change materials.- Metadynamics simulations of crystallization in phase-change materials.- Structure and stability of chalcogenide glasses: Ab initio studies of Ge-Sb-Te compounds.- Computer simulations of phase-change memory materials.- Neural network potentials vs first principles calculations to calculate the physical properties of phase change materials.