Physics – Condensed Matter – Materials Science
Scientific paper
2007-10-26
Physics
Condensed Matter
Materials Science
4 pages, 5 figures, accepted to Phys. Rev. B as a Brief Report. This version has update many figures. Moreover we provided upd
Scientific paper
10.1103/PhysRevB.77.172102
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. In order to further understand the properties of metals at high pressures we studied the equation of state of aluminum using first-principles techniques up to 2500 GPa, pressures within reach of the planned L.L.N.L. National Ignition Facility. Our simulations use density-functional theory and density-functional perturbation theory in the generalized gradient approximation at 0K. We found core overlaps to become relevant beyond pressures of 1200 GPa. The equations of state for three phases (fcc, bcc, and hcp) were calculated predicting the fcc-hcp, fcc-bcc, and hcp-bcc transitions to occur at 215 GPa, 307 GPa, and 435 GPa respectively. From the phonon dispersions at increasing pressure, we predict a softening of the lowest transverse acoustic vibrational mode along the [110] direction, which corresponds to a Born instability of the fcc phase at 725 GPa.
Bonini Nicola
Marzari Nicola
Tambe Michael J.
No associations
LandOfFree
Bulk Aluminum at High Pressure: A First-Principles Study does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Bulk Aluminum at High Pressure: A First-Principles Study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Bulk Aluminum at High Pressure: A First-Principles Study will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-191927