Atomistic Computer Simulations of the Melting Process and High Pressure Conditions

The present work describes the use of atomistic computer simulations in the area of Condensed Matter Physics, and specifically its application to the study of two problems: the dynamics of the melting phase transition and the properties of materials at extreme high pressures and temperatures, problems which defy experimental measurements and purely analytical calculations. Both classical Molecular Dynamics (using semi–empirical interaction potentials) and first–principles (ab initio) Molecular Dynamics techniques has been applied in this study to the calculation of melting curves in a wide range of pressures for elements such as Xe and H2, the study of the elastic constants of Fe at the conditions of the Earth’s inner core, and the characterization of diffusion and defects formation in a generic Lennard–Jones crystal at the limit of superheating, including the role they play in the triggering of the melting process itself.QC 2010110