Theory of Minerals at High and Ultrahigh Pressures : Structure, Properties, Dynamics, and Phase Transitions

The interest in minerals at extreme conditions is natural: most of the Earth’s interior exists at high pressures (up to 364 GPa) and temperatures (up to ~6000 K). Studying the behaviour, properties, and structure of Earth-forming materials at such conditions allows one to understand better the properties of the Earth’s interior and provides clues to important geological problems. Experimental studies are often problematic at such conditions, and theory often provides the only possible route for such studies. Unlike experiment, theory meets no major challenge at extreme conditions, and a single calculation or a series of calculations can provide a wealth of information on many properties of the material. It is fortunate that state-of-the-art quantum-mechanical calculations can provide sufficient accuracy for solving many geologically important problems. This Chapter is divided into three main parts: