Computer Simulation at High Pressure

Abstract

The use of either the Monte Carlo or molecular dynamics method to generate equations-of-state data for various materials at high pressure is discussed. Particular emphasis is given to phase diagrams such as the generation of various types of critical lines for mixtures, melting, structural and electronic transitions in solids, two phase ionic fluid systems of astrophysical interest as well as a brief aside of possible eutectic behavior in the interior of the earth. Then the application of the molecular dynamics method to predict transport coefficients and the neutron scattering function will be discussed with a view as to what special features high pressure brings out. Lastly, an analysis by these computational methods of the measured intensity and frequency spectrum of depolarized light and also of the deviation of the dielectric measurements from the constancy of the Clausius-Mosotti function is given that leads to predictions of how the electronic structure of an atom distorts with pressure.