科研之友
微信
新浪微博
Facebook
分享链接
摘要
We develop an isotropic empirical potential for molecular hydrogen (H-2) and deuterium (D-2) by fitting to solid-state data, which is appropriate for classical molecular dynamics (CMD) approach. Based on the prior isotropic intermolecular potential used in self-consistent phonon approximation, a zero-point energy term and an embedded energy term are introduced to describe the H-2 H-2 and D-2 D-2 interactions in CMD simulations. The structure, cohesive energy and elastic properties of solid H-2 (D-2) are used as the fitting database. The present method is tested by calculating the melting point of solid H-2, and the pressure and bulk elastic modulus as a function of volume. The developed potentials well reproduce many properties of solid H-2 and D-2.
