Artículos de revistas
Electric field gradients in (111)In-doped (Hf/Zr)(3)Al(2) and (Hf/Zr)(4)Al(3) mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference
Fecha
2010Registro en:
JOURNAL OF PHYSICS-CONDENSED MATTER, v.22, n.21, 2010
0953-8984
10.1088/0953-8984/22/21/215501
Autor
ERRICO, L. A.
Petrilli, Helena Maria
TERRAZOS, L. A.
KULINSKA, A.
WODNIECKI, P.
LIEB, K. P.
UHRMACHER, M.
BELOSEVIC-CAVOR, J.
KOTESKI, V.
Institución
Resumen
The quadrupolar hyperfine interactions of in-diffused (111)In -> (111)Cd probes in polycrystalline isostructural Zr(4)Al(3) and Hf(4)Al(3) samples containing small admixtures of the phases (Zr/Hf)(3)Al(2) were investigated. A strong preference of (111)In solutes for the contaminant (Zr/Hf)(3)Al(2) minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)(3)Al(2) compounds and to understand the preferential site occupation of the minority phases by the (111)In atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail.