TDPAC and ab initio study of pure and (111In →)111Cd/(181Hf→)181Ta ? doped XAl3 (X: Hf, Zr, Ti) intermetallics

V. I: FERNANDEZ; L. A. ERRICO; L. A. ERRICO, A. G. BIBILONI, H. M. PETRILLI Y M. RENTERÍA.; A. KULINSKA

La Plata

Conferencia; Sólidos ?15; 2015

Departamento de Fisica - IFLP

In the last decade, a systematic study of the EFGs of 181Hf→181Ta and 111In→111Cd probe nuclei in the full series of hafnium and zirconium aluminides has been carried out [1, 2]. Recently, we reported a theoretical (using the full-potential augmented plane wave + local orbitals formalism, APW+lo) and experimental (time dependent perturbed angular correlations spectroscopy, TDPAC) study of the quadrupole hyperfine interactions of ion-diffused 111In→111Cd probes in polycrystalline isostructural (Zr/Hf)4Al3 samples containing smalladmixtures of the phases (Zr/Hf)3Al2 [3]. Detailed calculations of the EFGs and energetic considerations using the APW+lo theory allowed us to assign unambiguously the observed four EFG fractions to the various lattice sites of 111In→111Cd in (Zr/Hf)3Al2 and to explain the ?preference? of 111In solutes for the (Zr/Hf)3Al2 minority phases. The present work addresses the problem of 181Hf→181Ta and 111In→111Cd in the intermetallics TiAl3, ZrAl3 and HfAl3 (low and high temperature phases). The combined experimental and theoretical study enables us to identify the observed hyperfine interactions and to assign it tothe different structural sites of the systems under study.