Calculation of high-pressure phases of Al

Journal Article · Sun May 15 04:00:00 EDT 1983 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.27.5986· OSTI ID:5995780

Lam, P K; Cohen, M L

Possible high-pressure phases of Al are examined by comparing the total energies for three structures: fcc, bcc, and hcp. The energies are calculated using the density-functional formalism and the ab initio self-consistent pseudopotential approach. At zero pressure, the most stable structure is the fcc structure in agreement with experiment. At about 2 Mbar, the hcp structure is predicted to be the most stable, while at about 4 Mbar, the bcc structure is the most stable. The stability of the bcc phase at compressed volume is found to be caused by the lowering of the d states. This conclusion is based on an analysis of the occupancy of s, p, and d states at normal and compressed volumes.

• Research Organization: Department of Physics, University of California, Berkeley, California 94720
• OSTI ID: 5995780
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 27:10; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
ALUMINIUM
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
D STATES
ELEMENTS
ENERGY LEVELS
FCC LATTICES
HCP LATTICES
HEXAGONAL LATTICES
METALS
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
STABILITY
VERY HIGH PRESSURE