Structural phase stability in lithium to ultrahigh pressures

Journal Article · Wed Feb 15 04:00:00 EST 1989 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.39.3010· OSTI ID:6439925

Boettger, J C; Albers, R C

The relative phase stabilities of the fcc, bcc, and hcp structures for Li are studied up to a compression of 100 by the linear muffin-tin-orbitals method. We make the first theoretical study of phase stability for Li that includes the hcp phase above 350 kbar and find a new high-pressure hcp phase to be stable between 5.4 and 26 Mbar. This phase results from a 2s-to-2p electronic transition that induces a series of phase transitions (fcc..-->..hcp..-->..bcc) in the ultrahigh-pressure range of 5.4

• Research Organization: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6439925
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 39:5; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
ALKALI METALS
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
EQUATIONS
EQUATIONS OF STATE
FCC LATTICES
HCP LATTICES
HEXAGONAL LATTICES
LITHIUM
METALS
MUFFIN-TIN POTENTIAL
PHASE TRANSFORMATIONS
POTENTIALS
PRESSURE DEPENDENCE
VERY HIGH PRESSURE