The Structure of Amorphous Materials Using Molecular Dynamics / Carlo Massobrio.

Format:

Book

Author/Creator:

Massobrio, C. (Carlo), author.

Contributor:

Institute of Physics (Great Britain), publisher.

Series:

IOP ebooks. 2023 collection.

IOP Ebooks Series

Language:

English

Subjects (All):

Amorphous substances.

Materials science.

Physical Description:

1 online resource (various pagings) : illustrations (some color).

Edition:

First edition.

Place of Publication:

Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2022]

System Details:

Mode of access: World Wide Web.

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

Biography/History:

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.

Summary:

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.

Contents:

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.

Notes:

"Version: 20221201"--Title page verso.

Includes bibliographical references.

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

Description based on print version record.

ISBN:

9780750324366

0750324368

9780750324359

075032435X

OCLC:

1353822757