HIGH-PRECISION CALCULATION OF CRYSTALLOGRAPHIC PHASE-TRANSITION PRESSURES FOR ALUMINUM

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→hcp transition pressure of 205±20 GPa and suggest a fairly firm upper bound of 290 GPa for the T=0 K fcc→hcp transition pressure. These results indicate that a recently reported diamond anvil cell experiment probably came very close to achieving the fcc→hcp phase transition in Al. © 1995 The American Physical Society.