"Version: 20221201"--Title page verso.

Includes bibliographical references.

1. Introduction -- 1.1. Why this book?

2. Amorphous materials via atomic-scale modeling -- 2.1. The inspiring role of Glass Science -- 2.2. From experiments to modelling : toward a connection with atomic-scale tools -- 2.3. Accessing properties : direct and reciprocal space -- 2.4. Describing the network topology -- 2.5. Correlating structural and electronic properties -- 2.6. Neutron scattering as experimental counterpart to MD

3. Molecular dynamics to describe (amorphous) materials -- 3.1. Molecular dynamics : what for? -- 3.2. Beyond two-body potentials -- 3.3. Potentials for iono-covalent systems -- 3.4. Thermostats for molecular dynamics -- 3.5. First-principles molecular dynamics via the Car-Parrinello method -- 3.6. Getting acquainted with the total energy -- 3.7. Glassy materials and FPMD : criteria and challenges

4. A practical roadmap for FPMD on amorphous materials -- 4.1. Choice of the description : classical potentials vs first-principles -- 4.2. Methodology : the unavoidable choices to be made -- 4.3. Creating a computer glass via MD : the initial conditions -- 4.4. Production of trajectories and the setup of a thermal cycle -- 4.5. Dealing with FPMD odds and ends (including non-adiabaticity) : the case of SiN -- 4.6. The CPMD code and some thoughts on how to approach the 'code issue' : an autobiographical perspective

5. Cases treated via classical molecular dynamics -- 5.1. Learning about glasses from a Lennard-Jones monoatomic system -- 5.2. Amorphization by solid-state reaction in a metallic alloy

6. The atomic structure of disordered networks -- 6.1. General consideration : where do we start from? -- 6.2. The structure of liquid and glassy GeSe2 -- 6.3. The origin of the first-sharp diffraction peak -- 6.4. FSDP in disordered network : some considerations before to go on -- 6.5. Evidence of FSDP in SCC(k) : examples -- 6.6. What to learn from SCC(k) vs Szz(k) -- 6.7. Improving the description of chemical bonding

7. The effect of pressure on the structure of glassy GeSe2 and GeSe4 -- 7.1. Is there any pressure left? -- 7.2. GeSe2 under pressure : a density-driven transition -- 7.3. GeSe4 under pressure : when theory and experiments agree

8. Structural changes with composition in GexSe1-x glassy chalcogenides -- 8.1. Composition makes the difference : early calculations on liquid GeSe4 -- 8.2. Glassy GeSe4 and glassy SiSe4 and the 'structural variability' -- 8.3. Altering stoichiometry by adding Ge : glassy Ge2Se3

9. Moving ahead, better and bigger : GeS2, GeSe9 and GeSe4 vs GeS4 -- 9.1. Introduction -- 9.2. Glassy GeS2 -- 9.3. Glassy GeSe9 -- 9.4. Glassy GeS4 as compared to glassy GeSe4

10. Accounting for dispersion forces : glassy GeTe4 and related examples -- 10.1. Introduction -- 10.2. Functional and dispersion forces : four models to understand their impact on glassy GeTe4 -- 10.3. Dispersion forces and disordered GeSe2 : can we make any progress? -- 10.4. How to select the best dispersion prescription for glassy GeTe4? Part I -- 10.5. How to select the best dispersion prescription for glassy GeTe4? Part II

11. Ternary systems for applications : meeting the challenge -- 11.1. Introduction -- 11.2. Ge2Sb2Te5 -- 11.3. Ga10Ge15Te75

12. Past, present and future -- 12.1. Past : what else beyond structure? -- 12.2. From past to present, from structural to thermal properties : thermal conductivity -- 12.3. Future : the quest of quantitative predictions goes on, thoughts, recommendations and some very recent results.

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.

Researchers working in the areas of amorphous/disordered materials or materials modelling.

Also available in print.

Mode of access: World Wide Web.

System requirements: Adobe Acrobat Reader, EPUB reader, or Kindle reader.

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.

Title from PDF title page (viewed on December 5, 2022).