A new evidence of first-order phase transition for hydrogen at 3000 K

作者：Yang, J.; Tian, Ch. L.^*; Liu, F. Sh.; Cai, L. C.; Yuan, H. K.; Zhong, M. M.; Xiao, F.

来源：EPL, 2015, 109(3): 36003.

DOI：10.1209/0295-5075/109/36003

• AB-INITIO SIMULATIONS
• AUGMENTED-WAVE METHOD
• GPA 1.4 MBAR
• FLUID HYDROGEN
• MEGABAR PRESSURES
• LIQUID-HYDROGEN
• METALLIZATION
• CONDUCTION
• DYNAMICS
• METALS

The molecular-dynamics simulations based on density functional theory have been explored to study the properties of warm dense hydrogen in the density range 0.3-1.1 g/cm(3) and temperature between 1000 and 3000 K. We find clear evidence of pressure discontinuity at the isotherm of 3000K by large-scale simulations, which also confirm the first-order nature of this transition. It indicates that the molecular liquid phase is unexpectedly stable, and the temperature of transition towards an atomic liquid phase is much higher than previously predicted. A new transition line has been located in the phase diagram.

• 出版日期2015-2
• 单位中国工程物理研究院流体物理研究所; 中国工程物理研究院; 西南交通大学; 西南大学