Structural transitions and metallization in compressed solid argon

Journal Article · Mon Apr 14 23:00:00 EST 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.33.5344· OSTI ID:6040495

McMahan, A K

Total-energy calculations are reported for compressed solid Ar which suggest that the observed 1-atm fcc phase should transform to an hcp structure prior to metallization, and it in turn should transform to a bcc structure at pressures above metallization. It is argued that this structural sequence follows from the effects of hybridization between the l valence band and the l + 1 conduction band as the gap narrows and closes, and that all rare-gas solids are likely to undergo an hcp..-->..bcc transition with metallization occurring near, if not within, the range of hcp stability. The lower-pressure fcc..-->..hcp transition in insulating Ar should occur below 230 GPa.

• Research Organization: Lawrence Livermore National Laboratory, University of California, Livermore, California 94550
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6040495
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 33:8; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
ARGON
BCC LATTICES
COMPRESSION
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
FCC LATTICES
FLUIDS
GASES
HCP LATTICES
HEXAGONAL LATTICES
HYBRIDIZATION
METALS
NONMETALS
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
RARE GASES
SOLIDS