Liquid Metals: From Atomistic Potentials to Properties, Shock Compression, Earth’s Core and Nanoclusters

Name: Liquid Metals: From Atomistic Potentials to Properties, Shock Compression, Earth's Core and Nanoclusters
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David K. Belashchenko
Formerly National Research Technological University, Moscow Institute of Steel and Alloys, Moscow, Russia

Series: Chemistry Research and Applications
BISAC: SCI013000

Basic problems concerning the computer simulation of liquid metals in usual and extreme conditions with the use of interparticle potentials, mainly multi-particle potentials of the embedded atom model are considered in the book. The general questions of a structure of simple liquids, and the methods of simulation of non-crystalline systems (liquid and amorphous) – a method of molecular dynamics, Monte Carlo, quantum-mechanical modeling, etc. – are considered in the first five chapters. The types of interparticle potentials applied, the analysis of atomistic models, topological characteristics of liquids, and the results of modeling one-component and binary systems with the use of the simplest interparticle potentials are considered.

In the second part of the book, a specification of interparticle interaction is given for 17 metals of the various groups of the periodic system with the use of the embedded atom model. Parameters of potentials under ambient pressure are found using the experimental data about properties of metal on the binodal, and for strongly compressed states via the metal properties found in Hugoniot adiabatic processes. The role of electronic terms in energy is considered in detail. Tables of the potentials are given in the Appendix. Then, thermodynamic, structural and diffusion properties of these metals in wide intervals of the pressure and temperatures are calculated (usually to hundreds of GPa and tens of thousands of Kelvin). The results of the calculations are tabulated.

In the final chapters of the book, specific problems with respect to liquid metals are considered. Here, the problems of the structure and conditions in the center of the Earth, Moon and Jupiter satellites, calculations of shock adiabats, and the isotopic effect of diffusion are covered. The assessments of structure and temperature in the inner and outer cores of the Earth are given. Calculations of a series of shock adiabats for the initially porous or liquid metal samples are carried out, and questions of accuracy concerning the available experimental data are analyzed. Also, some non-classical mechanisms of liquid solidification, in particular, the cluster mechanism of solidification during strong overcooling, are discussed.

The general problems of the thermodynamic description of nanoclusters are considered. The ambiguity of the use of the radius, volume, surface area and surface tension concepts for nanoclusters is shown, and a more reasonable approach is suggested. The series of nanoclusters of various sizes are constructed for several metals, and the dependence of their properties on the cluster size, including a melting temperature, are investigated. The possibility to compare the applicability of the Second Law of Thermodynamics in its usual form to the melting/solidification of nanoclusters is discussed.

ISBN: N/A Categories: Chemistry, Chemistry Research and Applications, Computational Chemistry and Molecular Modeling, Science and Technology Tags: 9781536131406, 9781536131413, chemistry, Computational Chemistry and Molecular Modeling

Details

Table of Contents

Preface

List of Abbreviations

Introduction

Chapter 1. Methods of Simulation of Non-Crystalline Systems

Chapter 2. Interparticle Interactions in Solid and Liquid Substances

Chapter 3. Analysis of Properties of Non-Crystalline Models

Chapter 4. Computer Simulation of Non-Crystalline Systems with Use of Diffraction Data on Structure

Chapter 5. Simulation of Some Systems with Pair Interaction

Chapter 6. Lithium

Chapter 7. Sodium

Chapter 8. Potassium

Chapter 9. Rubidium

Chapter 10. Cesium

Chapter 11. Copper

Chapter 12. Silver

Chapter 13. Zinc

Chapter 14. Mercury

Chapter 15. Aluminium

Chapter 16. Gallium

Chapter 17. Tin

Chapter 18. Lead

Chapter 19. Bismuth

Chapter 20. Uranium

Chapter 21. Iron

Chapter 22. Nickel

Chapter 23. Binary alloys

Chapter 24. Calculations of shock adiabats

Chapter 25. Simulation of nanoclusters

Appendix

Index

References

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Chapter 8

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Keywords: Liquid metals, simulation, EAM potentials, thermodynamics, structure, shock compression, nanoclusters

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