期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 107, 期 22, 页码 9962-9964出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1004076107
关键词
ab initio; anharmonic lattice dynamics; high pressure and high temperature; inner core
资金
- Swedish Research Council
Here, using self-consistent ab initio lattice dynamical calculations that go beyond the quasiharmonic approximation, we show that the high-pressure high-temperature bcc-Fe phase is dynamically stable. In this treatment the temperature-dependent phonon spectra are derived by exciting all the lattice vibrations, in which the phonon-phonon interactions are considered. The high-pressure and high-temperature bcc-Fe phase shows standard bcc-type phonon dispersion curves except for the transverse branch, which is overdamped along the high symmetry direction Gamma-N, at temperatures below 4,500 K. When lowering the temperature down to a critical value T(C), the lattice instability of the bcc structure is reached. The pressure dependence of this critical temperature is studied at conditions relevant for the Earth's core.
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