Mattsson Thomas R, Desjarlais Michael P
HEDP Theory and ICF Target Design, MS 1186, Sandia National Laboratories, Albuquerque, New Mexico 87185-1186, USA.
Phys Rev Lett. 2006 Jul 7;97(1):017801. doi: 10.1103/PhysRevLett.97.017801.
The electrical conductivity and structure of water between 2000-70,000 K and 0.1-3.7 g/cm3 is studied by finite temperature density functional theory (DFT). Proton conduction is investigated quantitatively by analyzing diffusion, the pair-correlation function, and Wannier center locations, while the electronic conduction is calculated in the Kubo-Greenwood formalism. The conductivity formulation is valid across three phase transitions (molecular liquid, ionic liquid, superionic, electronic liquid). Above 100 GPa the superionic phase directly borders an electronically conducting fluid, not an insulating ionic fluid, as previously concluded. For simulations of high energy-density systems to be quantitative, we conclude that finite temperature DFT should be employed.
利用有限温度密度泛函理论（DFT）研究了2000 - 70000K温度范围和0.1 - 3.7g/cm³密度范围内水的电导率和结构。通过分析扩散、对关联函数和万尼尔中心位置对质子传导进行了定量研究，而电子传导则采用久保 - 格林伍德形式进行计算。电导率公式在三个相变过程（分子液体、离子液体、超离子、电子液体）中均有效。高于100GPa时，超离子相直接与导电流体相邻，而非如先前结论所述与绝缘离子流体相邻。为了使高能量密度系统的模拟具有定量性，我们得出结论应采用有限温度DFT。
