Strong Isotopic Effect in Phase II of Dense Solid Hydrogen and Deuterium
| Autor: | Geneste, Grégory, Torrent, Marc, Bottin, François, Loubeyre, Paul |
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| Rok vydání: | 2012 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevLett.109.155303 |
| Popis: | Quantum nuclear zero-point motions in solid H$_2$ and D$_2$ under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecular orientations are well-defined in phase II of D$_2$, while solid H$_2$ exhibits large and very asymmetric angular quantum fluctuations in this phase, with possible rotation in the (bc) plane, making it difficult to associate a well-identified single classical structure. The mechanism for the transition to phase III is also described. Existing structural data support this microscopic interpretation. Comment: 5 pages, 3 figures |
| Databáze: | arXiv |
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