Predicting HP-HT Earth and Planetary Materials

This chapter highlights the power and usefulness of atomistic computer simulations in the field of mineralogy, with particular emphasis on their applications to extreme conditions in planetary interiors. The ability of density functional theory simulations to accurately predict the physical and chemical properties of minerals and melts, together with the increasing availability of large datasets from ab initio simulations, has enabled researchers to make advances in understanding the evolution of the Earth, other terrestrial planets and protoplanetary disks. Additionally, machine learning algorithms have been used to develop accurate interatomic potentials and to accelerate the discovery of new materials. Overall, this chapter provides an overview of the recent advances in the field of computational mineralogy and their applications to the study of planetary interiors.