Molecular Dynamics Simulations of Disordered Materials [Elektronisk resurs] From Network Glasses to Phase-Change Memory Alloys / edited by Carlo Massobrio, Jincheng Du, Marco Bernasconi, Philip S. Salmon.

• 1 The Atomic-Scale Structure of Network Glass-Forming Materials / Philip S. Salmon and Anita Zeidler -- 2 First-Principles Molecular Dynamics Methods: An Overview / Mauro Boero, Assil Bouzid, Sebastien Le Roux, Burak Ozdamar and Carlo Massobrio -- 3 Metadynamics Simulations of Nucleation / Ider Ronneberger and Riccardo Mazzarello -- 4 Challenges in Modeling Mixed Ionic-Covalent Glass Formers / Liping Huang and John Kieffer -- 5 Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective / Alfonso Pedone and Maria Cristina Menziani -- 6 Recrystallization of Silicon by Classical Molecular Dynamics / Evelyne Lampin -- 7 Challenges in Molecular Dynamics Simulations of Multicomponent Oxide Glasses / Jincheng Du -- 8 Structural Insight into Transition Metal Oxide Containing Glasses by Molecular Dynamic Simulations / Monia Montorsi, Giulia Broglia and Consuelo Mugoni -- 9 Modelling Networks in Varying Dimensions / Mark Wilson -- 10 Rationalizing the Biodegradation of Glasses for Biomedical Applications Through Classical and Ab-initio Simulations / Antonio Tilocca -- 11 Topological Constraints, Rigidity Transitions, and Anomalies in Molecular Networks / M. Micoulaut, M. Bauchy and H. Flores-Ruiz -- 12 First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements / Assil Bouzid, Sébastien Le Roux, Guido Ori, Christine Tugène, Mauro Boero and Carlo Massobrio -- 13 Molecular Modeling of Glassy Surfaces / Guido Ori, Carlo Massobrio, Assil Bouzid and B. Coasne -- 14 Rings in Network Glasses: The B2O3 Case / Guillaume Ferlat -- 15 Functional Properties of Phase Change Materials from Atomistic Simulations / Sebastiano Caravati, Gabriele C. Sosso and Marco Bernasconi -- 16 Ab Initio Molecular-Dynamics Simulations of Doped Phase-Change Materials / J.M. Skelton, T.H. Lee and S.R. Elliott -- 17 The Prototype Phase Change Material Ge2Sb2Te5: Amorphous Structure and Crystallization / Jaakko Akola, Janne Kalikka and Robert O. Jones -- 19 Transition Metals in Phase-Change Memory Materials: Impact upon Crystallization / Binay Prasai and D.A. Drabold. 

• 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. 

Ämnesord

Order-disorder models  (LCSH)

Amorphous substances  (LCSH)

Glass  (LCSH)

Molecular dynamics  (LCSH)

Nanostructured materials  (LCSH)

Engineering mathematics  (LCSH)

Materials  (LCSH)

Materials Science 

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 

Klassifikation

TA401-492 (LCC)

TEC021000 (ämneskategori)

620.11 (DDC)

P.01 (kssb/8 (machine generated))