Insulator to Metal Transition in Fluid Hydrogen

Hood, R Q ; Galli, G

Lawrence Livermore National Laboratory

关键词: Compression;    Dissociation;    Functionals;    Hydrogen;    71;   

DOI  :  10.2172/15003860
RP-ID  :  UCRL-ID-152690
RP-ID  :  W-7405-ENG-48
RP-ID  :  15003860

美国|英语

来源: UNT Digital Library

【 摘 要 】

The authors have investigated the insulator to metal transition (ITM) in fluid hydrogen using first principles simulations. Both density functional and quantum Monte Carlo calculations show that the electronic energy gap of the liquid vanishes at about 9 fold compression and 3000 K. At these conditions the computed conductivity values are characteristic of a poor metal. These findings are consistent with those of recent shock wave experiments but the computed conductivity is larger than the measured value. From the ab-initio results they conclude that the ITM is driven by molecular dissociation rather than disorder and that both temperature and pressure play a key role in determining structural changes in the fluid.