Journal article
Theoretical and Experimental Study of Relaxations in Al3Ti and Al3Zr Ordered Phases
Abstract
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 …
Authors
Amador C; Hoyt JJ; Chakoumakos BC; de Fontaine D
Journal
Physical Review Letters, Vol. 74, No. 24, pp. 4955–4958
Publisher
American Physical Society (APS)
Publication Date
June 12, 1995
DOI
10.1103/physrevlett.74.4955
ISSN
0031-9007