First-principles study of the pressure-induced bcc-hcp transition in Ba
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
The pressure-induced bcc-hcp phase transition in barium has been studied with use of first-principles total-energy calculations. The volume dependence of the complete energy surface from the bcc to the hcp structure has been determined as a function of the atomic displacements corresponding in the bcc phase to the T/sub 1/ N-point phonon mode and a long-wavelength shear. The results predict that the frequency of this T/sub 1/ N-point phonon mode decreases with increasing pressure, however, before the mode goes soft, the hcp phase becomes the lowest-energy structure and the transition is first order.
- Research Organization:
- Ames LaboratoryU.S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011
- DOE Contract Number:
- W-7405-ENG-82
- OSTI ID:
- 5683564
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 37:1; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
ALKALINE EARTH METALS
BARIUM
BCC LATTICES
BORN-OPPENHEIMER APPROXIMATION
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
DENSITY
ELEMENTS
ENERGY
FUNCTIONALS
FUNCTIONS
HCP LATTICES
HEXAGONAL LATTICES
METALS
PHASE TRANSFORMATIONS
PHONONS
PHYSICAL PROPERTIES
PRESSURE DEPENDENCE
QUASI PARTICLES
360102* -- Metals & Alloys-- Structure & Phase Studies
ALKALINE EARTH METALS
BARIUM
BCC LATTICES
BORN-OPPENHEIMER APPROXIMATION
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
DENSITY
ELEMENTS
ENERGY
FUNCTIONALS
FUNCTIONS
HCP LATTICES
HEXAGONAL LATTICES
METALS
PHASE TRANSFORMATIONS
PHONONS
PHYSICAL PROPERTIES
PRESSURE DEPENDENCE
QUASI PARTICLES