Umicevic, A.; Mahnke, H.-E.; Belosevic-Cavor, J.; Cekic, B.; Schumacher, G.; Madjarevic, I.; Koteski, V.: Site preference and lattice relaxation around 4d and 5\textit{d} refractory elements in Ni_3Al. Journal of Synchrotron Radiation 23 (2016), p. 286-292
10.1107/S1600577515020688

Abstract:
X-ray absorption spectroscopy is employed to investigate site preference and lattice relaxation around Mo, Ru, Hf, W and Re dopants in Ni3Al. The site occupation preference and the measured distances between the refractory elements as dopants and the nearest host atoms are compared with the results of ab initio calculations within the density functional theory. Combined experimental and theoretical results indicate that Mo, Hf, W and Re atoms reside on the Al sublattice in Ni3Al, while Ru atoms occupy the Ni sublattice. A more pronounced lattice relaxation was detected in the case of Hf and Ru doping, with a strong outward relaxation of the nearest Ni and Al atoms.