Prediction of a bcc structure in compressed yttrium

Journal Article · Wed Dec 01 04:00:00 EST 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.48.15574· OSTI ID:5747779

Melsen, J ^[1]; Wills, J M ^[2]; Johansson, B; Eriksson, O ^[1]

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1. Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, Uppsala (Sweden)
2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544 (United States)

Crystallographic phase transitions between close-packed structures in Y have been studied theoretically, using a full-potential, linear muffin-tin orbitals method. At the equilibrium volume the hcp structure is correctly found to have the lowest energy, and at a calculated pressure of 60 kbar the fcc phase becomes stable. It is found that the so-called [omega] phase is only marginally lower than the hcp and the fcc structures over a large volume range. At even higher pressures another crystal phase in yttrium is found, namely the bcc phase, which is predicted to become stable at a pressure of 2.8 Mbar.

• OSTI ID: 5747779
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 48:21; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
FCC LATTICES
HCP LATTICES
HEXAGONAL LATTICES
METALS
MUFFIN-TIN POTENTIAL
PHASE TRANSFORMATIONS
POTENTIALS
PRESSURE DEPENDENCE
TRANSITION ELEMENTS
VERY HIGH PRESSURE
YTTRIUM