Polymerization Of Sodium-Doped Liquid Nitrogen Under Pressure

First-principles molecular dynamics (FPMD) simulations are performed on 6 and 12% Na in dense liquid N. A detailed description of structural and electronic properties leading to an understanding of the effect of Na doping on the polymerization phase transition of N is presented. Compression of the mixtures from 5 to 90 GPa shows three distinct regions of characteristic local order separated by pressures near 30 and 65 GPa. Computation of Gibbs free energies of mixing shows that these mixtures are thermodynamically stable beyond 20 and 15 GPa for 6 and 12% Na, respectively.