Computational mineral physics a practical guide for earth scientists Razvan Caracas

Format:

Book

Author/Creator:

Caracas, Razvan, author.

Language:

English

Subjects (All):

Mineralogy--Mathematical models.

Mineralogy.

mineralogy.

Physical Description:

1 online resource

Place of Publication:

Cambridge Cambridge University Press 2026

Summary:

"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"-- Cambridge Core

Contents:

Atomistic calculations using interatomic potentials

Density functional theory

Static electronic properties

Origin of colour, optical constants, and electronic spectroscopy

Magnetism

Polarisation

Mechanical properties

Lattice dynamics

Density-functional perturbation theory

Dielectric properties

Phonons

Vibrational spectroscopy

A few examples of phonon analysis

Advanced topics in density-functional perturbation theory

Molecular dynamics

Analysis of the molecular dynamics simulations

Computational perspectives

Notes:

Includes bibliographical references and index

Online resource; title from PDF title page (Cambridge Core, viewed May 27, 2026)

Other Format:

Print version Caracas, Razvan Computational mineral physics

ISBN:

9781108241908

1108241905

OCLC:

1510683287

Access Restriction:

Restricted for use by site license