摘要:The modelling of minerals and silicated materials presents a challenge for theoretical solid state physicists, quantum chemists and molecular dynamicists. Its possible applications lie in different fields ranging from earth science to the design of new materials. It is worth noting that the modelling of such materials has been promoted first by the earth science community who need realistic estimates of the high-temperature and high pressure properties of the minerals present in the mantle in order to build realistic models for the dynamics of the earth's interior. The difficulty of such modelling is due to the diversity of elements and types of bonding involved in such systems and also to the numerous polymorphs which correspond to a given chemical composition. This collection of contributions aims to report on the most efficient and reliable modelling approaches and to give the present state of the art. Audience: Research physicists, chemists and earth scientists whose work involves minerals and silicated materials.
