Multiple approaches from theoretical simulations and high-pressure experiments to determine accurate equation of state for materials

Abstract

Recently, atomic-scale materials modeling based on first-principles quantum mechanics plays an important role in the Earth science. However, it is known that this kind of modeling has a significant uncertainty for predictionof physical properties of materials at extreme conditions. In contrast, conventional high-pressure experiments have an unsolvable disadvantage for "pressure scale". We outline the uncertainty in the first-principles calculations and show how such disadvantage can be improved using high-pressure experimental data. After a summary of accuracy for new method combining the first-principles calculations and static compression experiments, we then discuss a matter of argument that the investigation of equations of sate for materials used as pressure calibrant in high-pressure experiments.