First-principles simulations of alloy thermodynamics in megabar pressure range

Abstract

We outline recent developments of theoretical methodology for first-principles simulations of alloys at high pressure. Particular attention will be paid to the techniques for a treatment of solution phases. Limitations of the present-stage theory are discussed, and a necessity of having a close collaboration between theory and experiment are emphasized. We show several examples where the collaboration leads to new discoveries important for physical and geophysical communities. © 2010 Springer Science+Business Media B.V.