Published June 12, 1995 | Version v1
Journal article Metadata-only

Theoretical and experimental study of relaxations in Al3Ti and Al3Zr ordered phases

Creators

  • 1. Lawrence Berkeley Laboratory, Materials Science Division, Berkeley, California 94720 (United States)
  • 2. Department of Materials Science, University of California, Berkeley, California 94720 (United States)
  • 3. Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

Description

The aim of the present investigation was to elucidate the role of structural relaxations in determining the relative stability of L12, D022, and D023 structures in Al3Ti and Al3Zr. This task was accomplished by a unique combination of total-energy electronic structure calculations and (for Al3Zr) high resolution neutron diffraction with Reitveld refinement. Calculated and measured atomic displacements are in excellent agreement. Local relaxation is found to be responsible for the stability of the D023 structure in Al3Zr, in agreement with experimental evidence

Additional details

Publishing Information

Journal Title
Physical Review Letters
Journal Volume
74
Journal Issue
24
Journal Page Range
p. 4955-4958.
ISSN
0031-9007
CODEN
PRLTAO

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
26065676
Subject category
S36: MATERIALS SCIENCE; S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
ALUMINIUM ALLOYS; ATOMIC DISPLACEMENTS; ELECTRONIC STRUCTURE; NEUTRON DIFFRACTION; PHASE DIAGRAMS; RELAXATION; RESOLUTION; STABILITY; TITANIUM ALLOYS; ZIRCONIUM ALLOYS
Descriptors DEC
ALLOYS; COHERENT SCATTERING; DIAGRAMS; DIFFRACTION; INFORMATION; PHYSICAL RADIATION EFFECTS; RADIATION EFFECTS; SCATTERING; TRANSITION ELEMENT ALLOYS