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

Journal Article · Thu Jun 01 04:00:00 EDT 1995 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.51.15623· OSTI ID:54965

Boettger, J C ^[1]; Trickey, S B ^[2]

---

1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Quantum Theory Project, University of Florida, Gainesville, Florida 32611-8435 (United States)

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{r_arrow}hcp transition pressure of 205{plus_minus}20 GPa and suggest a fairly firm upper bound of 290 GPa for the {ital T}=0 K fcc{r_arrow}hcp transition pressure. These results indicate that a recently reported diamond anvil cell experiment probably came very close to achieving the fcc{r_arrow}hcp phase transition in Al.

• OSTI ID: 54965
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 21 Vol. 51; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ALUMINIUM
CRYSTAL-PHASE TRANSFORMATIONS
FCC LATTICES
HCP LATTICES
VERY HIGH PRESSURE