Open AccessSite preference and lattice relaxation around 4 d and 5 d refractory elements in Ni 3 Al
Author(s) -
Umićević Ana,
Mahnke HeinzEberhard,
BeloševićČavor Jelena,
Cekić Božidar,
Schumacher Gerhard,
Madjarevic Ivan,
Koteski Vasil
Publication year - 2016
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s1600577515020688
Subject(s) - lattice (music) , preference , relaxation (psychology) , refractory metals , crystallography , materials science , physics , chemistry , mathematics , psychology , metallurgy , neuroscience , statistics , acoustics
X‐ray absorption spectroscopy is employed to investigate site preference and lattice relaxation around Mo, Ru, Hf, W and Re dopants in Ni 3 Al. 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 Ni 3 Al, 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.