Author:
Umićević Ana,Mahnke Heinz-Eberhard,Belošević-Čavor Jelena,Cekić Božidar,Schumacher Gerhard,Madjarevic Ivan,Koteski Vasil
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 ofab initiocalculations 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.
Publisher
International Union of Crystallography (IUCr)
Subject
Instrumentation,Nuclear and High Energy Physics,Radiation
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