First-order liquid-liquid phase transition in dense hydrogen

被引：121

作者：

Lorenzen, Winfried ^{[1
]}

Holst, Bastian ^{[1
]}

Redmer, Ronald ^{[1
]}

机构：

[1] Univ Rostock, Inst Phys, D-18051 Rostock, Germany

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 19期

关键词：

EQUATION-OF-STATE; AB-INITIO SIMULATIONS; GPA; 1.4; MBAR; FLUID HYDROGEN; MOLECULAR-HYDROGEN; SOLID HYDROGEN; GIANT PLANETS; PLASMA; METALS; METALLIZATION;

D O I：

10.1103/PhysRevB.82.195107

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use ab initio molecular-dynamics simulations to study the nonmetal-to-metal transition in dense liquid hydrogen. By calculating the equation of state of hydrogen at high pressures up to several megabars and temperatures above the melting line up to 1500 K we confirm the first-order nature of this transition at these temperatures. We characterize both phases based on equation of state data, the electrical conductivity, and the pair-correlation functions, which are all derived self-consistently from these simulations. We locate the respective transition line in the phase diagram and give an estimate for its critical point. We compare with available experimental data and other theoretical predictions.

引用

页数：6

共 60 条

[1] Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation [J].