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Theoretical stability limit of diamond at ultrahigh pressure

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Original languageEnglish
Pages (from-to)15035-15038
Number of pages4
JournalPhysical Review B
Issue number21
Publication statusPublished - 1 Dec 1995


Based on density-functional total-energy pseudopotential calculations, we find that diamond structure carbon becomes energetically unstable relative to a highly distorted tetrahedrally coordinated structure at pressures above 5.0 Mbar. This distorted phase has a rhombohedral crystal structure containing eight atoms (denoted as the R8 structure) and has recently been identified experimentally as a pressure-induced metastable phase of silicon. This result has profound implications for ultrahigh pressure experimentation as it places a substantially lower limit on the maximum pressures attainable with diamond-anvil cell technology than was believed to exist previously. © 1995 The American Physical Society.

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