Theoretical and experimental study of relaxations in Al{sub 3}Ti and Al{sub 3}Zr ordered phases

Journal Article · Mon Jun 12 04:00:00 EDT 1995 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.74.4955· OSTI ID:69310

Amador, C; Hoyt, J J; de Fontaine, D ^[1]; Chakoumakos, B C ^[2]

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

The aim of the present investigation was to elucidate the role of structural relaxations in determining the relative stability of {ital L}1{sub 2}, {ital D}0{sub 22}, and {ital D}0{sub 23} structures in Al{sub 3}Ti and Al{sub 3}Zr. This task was accomplished by a unique combination of total-energy electronic structure calculations and (for Al{sub 3}Zr) 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 {ital D}0{sub 23} structure in Al{sub 3}Zr, in agreement with experimental evidence.

• Research Organization: Lawrence Berkeley National Laboratory
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 69310
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 24 Vol. 74; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
ALUMINIUM ALLOYS
ATOMIC DISPLACEMENTS
ELECTRONIC STRUCTURE
NEUTRON DIFFRACTION
PHASE DIAGRAMS
RELAXATION
RESOLUTION
STABILITY
TITANIUM ALLOYS
ZIRCONIUM ALLOYS