期刊
PHYSICAL REVIEW LETTERS
卷 106, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.106.165302
关键词
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资金
- DOE [DE-FC02-06ER25794, DE-FG52-09NA29456]
- U.S. Department of Energy (DOE) [DE-FC02-06ER25794] Funding Source: U.S. Department of Energy (DOE)
Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s) = 1.23) that remains stable to 1 TPa (r(s) = 1.11). At higher pressures, hydrogen stabilizes in an ... ABCABC ... planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s) = 0.92).
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