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.

Modelling of Minerals and Silicated Materials (Topics in Molecular Organization and Engineering) PDF

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