期刊
PHYSICAL REVIEW B
卷 87, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.024101
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资金
- NSF
- Army Research Office
- NAI
- EFRee
- U. K. Engineering and Physical Sciences Research Council
- Institute of the Shock Physics, Imperial College
- DOE [DE-FG02-02ER45955]
- U.S. Department of Energy (DOE) [DE-FG02-02ER45955] Funding Source: U.S. Department of Energy (DOE)
- EPSRC [EP/J003999/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J003999/1] Funding Source: researchfish
- Directorate For Geosciences
- Division Of Earth Sciences [1015239] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1039807] Funding Source: National Science Foundation
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and quantum effects in mixed atomic and molecular dense phase-IV of hydrogen. In agreement with these observations, ab initio MD simulations near 300 K show extremely large atomic motions, which include molecular rotations, hopping, and even pair fluctuations, suggesting that phase IV may not have a well-defined crystalline structure. The structurally diverse layers (molecular and graphenelike) are strongly coupled, thus opening an indirect band gap; moreover, at 300 GPa, we find fast synchronized intralayer structural fluctuations. At 370 GPa, the mixed structure collapses to form a metallic molecular Cmca-4 phase, which exhibits a new interstitial valence charge bonding scheme. DOI: 10.1103/PhysRevB.87.024101
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