Session S15 - Materials Theory and Simulation V.
FOCUS session, Wednesday afternoon, March 14
Room 211, Washington State Convention Center
The energies of several different phases of Nitrogen have been calculated, across a wide range of pressures, and compared with the literature. These calculations were done with the Density Functional Theory in both the Local Density Approximation and the Generalized Gradient Approximation. Molecular dynamics simulations have been performed, with the same approximations, under high pressure at both low and high temperature, where the initial structure is predicted to be unstable both by the previous energetics calculations and experiments. Simulation cells as large as 256 atoms have been used.