Theoretical studies of the high pressure phases in cerium

Journal Article · Mon Oct 14 04:00:00 EDT 1991 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.67.2215· OSTI ID:5159792

Wills, J M; Eriksson, O; Boring, A M ^[1]

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1. Theoretical Division and Center for Materials Science, Los Alamos National Laboratory, Los Alamos, New Mexico (USA)

We present full potential linear-muffin-tin-orbital calculations based on the local-density approximation, which reproduce the {ital T}=0 phase diagram of cerium (Ce), including the volumes and transition pressures for both the {alpha}{r arrow}{alpha}{prime}, and the {alpha}{prime}{r arrow}bct transitions. The {alpha}{r arrow}{alpha}{prime} transition is largely determined by a balance of two competing terms: a Madelung term and a 4{ital f} one-electron term. The {alpha}{prime}{r arrow}bct transition is driven by both 4{ital f} and 5{ital d} partial-wave contributions. This is the first successful, {ital ab} {ital initio} calculation of a crystallographic ({ital T}=0) phase diagram of an {ital f}-electron system.

• OSTI ID: 5159792
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 67:16; ISSN PRLTA; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
ABSOLUTE ZERO TEMPERATURE
CERIUM
CRITICAL PRESSURE
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
DIAGRAMS
ELEMENTS
METALS
PHASE DIAGRAMS
PHASE STUDIES
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
PRESSURE DEPENDENCE
RARE EARTHS
THERMODYNAMIC PROPERTIES