TY - JOUR
T1 - Ordered U(Al, Si)3phase
T2 - Structure and bonding
AU - Zenou, V. Y.
AU - Rafailov, G.
AU - Dahan, I.
AU - Kiv, A.
AU - Meshi, L.
AU - Fuks, D.
N1 - Funding Information:
This study was supported by the joint grant IAEC-UPBC provided by Pazy foundation . DF holds Stephen and Edith Berger Chair in Physical Metallurgy.
Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2017/1/1
Y1 - 2017/1/1
N2 - Recently the crystal structure of a new stable ordered U(Al, Si)3phase was solved using electron crystallography and powder X-ray diffraction. The proposed atomic structure included 7 Wyckoff sites. 16m site was assigned to uranium atoms, while others could not be certainly assigned to either silicon or aluminum atoms due to similar scattering factors. In the current research, ab initio calculations, via Density Functional theory (DFT), were used for full structure solution. Assuming that only one type of elements occupies each specific Wyckoff position, the silicon and aluminum positions were assigned. It was found that compared to aluminum, the silicon occupies the closest sites to uranium. The optimized volume and the relaxed atomic positions calculated in the framework of DFT are in good agreement with the experimental data. Density of States (DOS) analysis shows stronger bonding between uranium and silicon compared to the bond between uranium and aluminum in the energetically preferable structure.
AB - Recently the crystal structure of a new stable ordered U(Al, Si)3phase was solved using electron crystallography and powder X-ray diffraction. The proposed atomic structure included 7 Wyckoff sites. 16m site was assigned to uranium atoms, while others could not be certainly assigned to either silicon or aluminum atoms due to similar scattering factors. In the current research, ab initio calculations, via Density Functional theory (DFT), were used for full structure solution. Assuming that only one type of elements occupies each specific Wyckoff position, the silicon and aluminum positions were assigned. It was found that compared to aluminum, the silicon occupies the closest sites to uranium. The optimized volume and the relaxed atomic positions calculated in the framework of DFT are in good agreement with the experimental data. Density of States (DOS) analysis shows stronger bonding between uranium and silicon compared to the bond between uranium and aluminum in the energetically preferable structure.
KW - Actinide alloys and compounds
KW - Crystal structure
KW - Intermetallics
UR - http://www.scopus.com/inward/record.url?scp=84984652059&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2016.08.172
DO - 10.1016/j.jallcom.2016.08.172
M3 - Article
AN - SCOPUS:84984652059
SN - 0925-8388
VL - 690
SP - 884
EP - 889
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
ER -