Fcc r arrow bct phase transition in Th at extreme compressions: Theory

Journal Article · Mon Jun 01 04:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.45.12588· OSTI ID:7040745

Eriksson, O ^[1]; Soederlind, P ^[2]; Wills, J M ^[1]

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1. Center for Materials Science and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, Uppsala (Sweden)

The experimentally observed fcc{r arrow}bct crystallographic phase transition in Th, at {similar to}1 Mbar, is reproduced by means of full-potential, linear-muffin-tin-orbitals calculations. Both the calculated volume and pressure for which the transition occurs, agrees with the experimental data. The calculated pressure dependence of the {ital c}/{ital a} ratio of the bct structure is also in good agreement wtih experimental data. Calculations for La predict the fcc phase to be stable over the bct phase up to {similar to}7 Mbar.

• OSTI ID: 7040745
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 45:21; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
360103 -- Metals & Alloys-- Mechanical Properties
360104 -- Metals & Alloys-- Physical Properties
ACTINIDES
COMPRESSION
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
ELASTICITY
ELEMENTS
EQUATIONS
EQUATIONS OF STATE
FCC LATTICES
LANTHANUM
MECHANICAL PROPERTIES
METALS
MUFFIN-TIN POTENTIAL
PHASE TRANSFORMATIONS
POTENTIALS
PRESSURE DEPENDENCE
RARE EARTHS
TENSILE PROPERTIES
THORIUM
VERY HIGH PRESSURE