标题： 钠掺杂液态氮在压力下的聚合反应 显示英文标题

标题： Polymerization of sodium-doped liquid nitrogen under pressure

摘要： 第一性原理分子动力学（FPMD）模拟在密集液态氮中进行，钠含量为6%和12%。详细描述了结构和电子性质，以理解钠掺杂对氮的聚合相变的影响。 从5到90 GPa压缩混合物显示出三个由30和65 GPa附近压力分隔的特征局部有序区域。 混合物的吉布斯自由能计算表明，这些混合物在20和15 GPa以上分别对于6%和12%的钠是热力学稳定的。 显示英文摘要

摘要： 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.