Structure and electrical conductivity in fluid high-density hydrogen

Abstract

We present an ab initio Hohenberg - Kohn - Sham density functional study of structure and electrical conductivity in hot dense hydrogen. Our study covers the density range 0.40 - 1.34 ( = 1.5 - 1, P = 1.5 - 24 Mbar) at temperatures T = 800 - 3000 K. In this range both a molecular - atomic and an insulator - metal transition are expected to take place. Our results are compared with recent double-shock experiments in the hot fluid phase. We observe an increase in of an order of magnitude between and 1. At the lowest density, hydrogen is a molecular liquid below about 1100 K and continuously atomizes with increasing T. At the highest density, the sample is a monatomic liquid metal with high coordination number at all T. The metallic fluid is atomic, not molecular, for all densities investigated.