The study of materials properties under extreme conditions has made considerable progress over the past decade as a result of improvements in experimental techniques and advanced modeling methods. The availability of accurate models is crucial for analyzing results obtained in extreme conditions of pressure and temperature, where experimental data can be scarce. Among theoretical models, ab initio simulations are playing an increasingly important role because of their ability to predict materials properties without the need for any experimental input. Ab initio simulations also allow the exploration of materials properties in conditions that are unachievable using controlled experiments – such as, for example, the conditions prevailing in the cores of large planets. In that limit, they constitute the only quantitative model of condensed matter available today. We review the current status of ab initio simulations and discuss examples of recent applications in which numerical simulations have provided an essential complement to experimental data.

Read full text on ScienceDirect

DOI: 10.1016/S1369-7021(05)71157-3