Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al
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Umićević, AnaMahnke, Heinz-Eberhard
Belošević-Čavor, Jelena
Cekić, Božidar Đ.
Schumacher, Gerhard
Mađarević, Ivan
Koteski, Vasil J.
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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.
Keywords:
extended X-ray absorption fine structure (EXAFS) / ab initio calculations / nickel superalloys / site preferenceSource:
Journal of Synchrotron Radiation, 2016, 23, 286-292Funding / projects:
- Investigation of intermetallics and semiconductors and possible application in renewable energy sources (RS-MESTD-Basic Research (BR or ON)-171001)
Note:
- 2nd Workshop on FEL Photon Diagnostics, Instrumentation and Beamlines Design (PhotonDiag), Jun 08-10, 2015, Int Ctr Theoretical Phys, Trieste, Italy
DOI: 10.1107/S1600577515020688
ISSN: 1600-5775
PubMed: 26698076
WoS: 000367548900039
Scopus: 2-s2.0-84952815096
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VinčaTY - JOUR AU - Umićević, Ana AU - Mahnke, Heinz-Eberhard AU - Belošević-Čavor, Jelena AU - Cekić, Božidar Đ. AU - Schumacher, Gerhard AU - Mađarević, Ivan AU - Koteski, Vasil J. PY - 2016 UR - https://vinar.vin.bg.ac.rs/handle/123456789/7091 AB - 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. T2 - Journal of Synchrotron Radiation T1 - Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al VL - 23 SP - 286 EP - 292 DO - 10.1107/S1600577515020688 ER -
@article{ author = "Umićević, Ana and Mahnke, Heinz-Eberhard and Belošević-Čavor, Jelena and Cekić, Božidar Đ. and Schumacher, Gerhard and Mađarević, Ivan and Koteski, Vasil J.", year = "2016", 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.", journal = "Journal of Synchrotron Radiation", title = "Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al", volume = "23", pages = "286-292", doi = "10.1107/S1600577515020688" }
Umićević, A., Mahnke, H., Belošević-Čavor, J., Cekić, B. Đ., Schumacher, G., Mađarević, I.,& Koteski, V. J.. (2016). Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al. in Journal of Synchrotron Radiation, 23, 286-292. https://doi.org/10.1107/S1600577515020688
Umićević A, Mahnke H, Belošević-Čavor J, Cekić BĐ, Schumacher G, Mađarević I, Koteski VJ. Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al. in Journal of Synchrotron Radiation. 2016;23:286-292. doi:10.1107/S1600577515020688 .
Umićević, Ana, Mahnke, Heinz-Eberhard, Belošević-Čavor, Jelena, Cekić, Božidar Đ., Schumacher, Gerhard, Mađarević, Ivan, Koteski, Vasil J., "Site preference and lattice relaxation around 4d and 5d refractory elements in Ni3Al" in Journal of Synchrotron Radiation, 23 (2016):286-292, https://doi.org/10.1107/S1600577515020688 . .