Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3369625
Keywords
ab initio calculations; dissociation; hydrogen; hydrogen bonds; metal-insulator transition; molecular dynamics method; phase diagrams
Funding
- NSERC
- CFI
- Killam Trusts
- Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
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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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