Computational Mineral Physics : A Practical Guide for Earth Scientists

Caracas, Razvan

Cambridge University Press（2026/02発売）

• 製本 Hardcover:ハードカバー版／ページ数 322 p.
• 言語 ENG
• 商品コード 9781108416771
• DDC分類 549

Full Description

Computational mineralogy is fast becoming the most effective and quantitatively accurate method for successfully determining structures, properties and processes at the extreme pressure and temperature conditions that exist within the Earth's deep interior. It is now possible to simulate complex mineral phases using a variety of theoretical computational techniques that probe the microscopic nature of matter at both the atomic and sub-atomic levels. This introductory guide is for geoscientists as well as researchers performing measurements and experiments in a lab, those seeking to identify minerals remotely or in the field, and those seeking specific numerical values of particular physical properties. Written in a user- and property-oriented way, and illustrated with calculation examples for different mineral properties, it explains how property values are produced, how to tell if they are meaningful or not, and how they can be used alongside experimental results to unlock the secrets of the Earth.

Contents

Part I. Getting Started: 1. Introduction; 2. Atomistic calculations using interatomic potentials; Part II. Statical properties: 3. Density functional theory; 4. Static electronic properties; 5. Origin of colour, optical constants and electronic spectroscopy; 6. Magnetism; 7. Polarisation; 8. Mechanical properties; Part III. Dynamical properties: 9. Lattice dynamics; 10. Density-functional perturbation theory; 11. Dielectric properties; 12. Phonons; 13. Vibrational spectroscopy; 14. A few examples of phonon analysis; 15. Advanced topics in density functional perturbation theory; 16. Molecular dynamics; 17. Analysis of the molecular dynamics simulations; 18. Computational perspectives; References; Index.