期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3369625
关键词
ab initio calculations; dissociation; hydrogen; hydrogen bonds; metal-insulator transition; molecular dynamics method; phase diagrams
资金
- NSERC
- CFI
- Killam Trusts
- Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results provide insight into the nature of covalent bonding under extreme conditions. Based on this analysis, we construct a schematic dissociation-metallization phase diagram and suggest experimental approaches that should significantly reduce the pressures necessary for the realization of the elusive metallic phase of hydrogen.
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