High-precision calculation of crystallographic phase-transition pressures for aluminum.

Abstract

High-precision, all-electron, full-potential local density-functional calculations are used to reduce the uncertainty in static-lattice predictions of the high-pressure structural phase transitions in Al. These calculations predict a static-lattice fcc\ensuremath{\rightarrow}hcp transition pressure of 205\ifmmode\pm\else\textpm\fi{}20 GPa and suggest a fairly firm upper bound of 290 GPa for the T=0 K fcc\ensuremath{\rightarrow}hcp transition pressure. These results indicate that a recently reported diamond anvil cell experiment probably came very close to achieving the fcc\ensuremath{\rightarrow}hcp phase transition in Al.