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P. PALADE1,* , C. CIOBANU2
Au3Zr intermetallic phase was obtained as pure phase by melt spinning technique. The sample with the same composition obtained by powder metallurgy exhibits some Au4Zr impurity. Rietveld refinements of the X-Ray data were done to obtain the unit cell parameters and atom positions inside the unit cell. Geometry optimizations for the atom positions inside the unit cell were performed by using ab-initio band structure calculations. The calculated values agree well with the ones obtained by Rietveld refinements of the diffraction data. The electronic mechanisms are explained on the basis of the projected densities of states to atom sites..
Au3Zr intermetallic, Melt spinning, Rietveld refinements, Electronic properties.
P. PALADE, C. CIOBANU, Structural refinements and ab-initio calculations for Au3Zr phase, Optoelectronics and Advanced Materials - Rapid Communications, 4, 2, February 2010, pp.165-168 (2010).
Submitted at: Jan. 13, 2010
Accepted at: Feb. 2, 2010
Optoelectronics and Advanced Materials - Rapid Communications
(2023): 0.5 - 2023 Journal Citation Reports (Clarivate Analytics, 2024)
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