Browsing by Author "Nedjar, A."

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Adsorption and diffusion of oxygen atom on UN2(100) surface and subsurface : a density functional theory study (DFT and DFT + U)
(Springer, 2014) Zergoug, Toufik; Abaidia, Seddik-El-Hak; Nedjar, A.; Mokeddem, Mohamed Yazid
In the present work, adsorption and dif fusion of oxygen (O) atom on uranium dinitride (UN2) is studied to map out the preferential UN2(100) surface site. The first principle method based on density functional theory (DFT) within the generalized gradient approximation PBE and the covariant version energy functional PBE + U correction were used. The supercell approach and a coverage dependence of the adsorption structures and energetic were studied in detail for several monolayers’ (ML) range. Potential energy surfaces (PES) corresponding to the interaction between O atom and UN2(100) on surface and subsurface for several sites and layers (Top U and Top N slabs) were calculated and favorable sites were identified with their maxima energy stable positions, which were then analyzed. For all positions, the PES show the same system behavior, when the O atom is sufficiently far from the UN2 surface, and the energy of the system tends to the sum of free UN2 slab and free oxygen atom energies. In return, when the distances decrease, strong interactions appear with presence of important potential wells. Calculation results showed that favored on-surface site for O atom adsorption were found to be near the bridge one for the UN (Top U slab) corresponding to five layers, uranium terminated and top one for (Top N slab) corresponding to six layers nitrogen terminated, the maximum system energy is situated at a position of about 1.2 and 1.5 Å from the surface for the two layers types calculations respectively. For subsurface results, only Top N presents a favorable incorporation site at the hollow position and the penetration of O atom is about −0.5 Å from the surface. DFT + U study confirms all the results obtained by DFT calculations; that is, the maxima site positions for oxygen atom and the adhesion energy values per atom are of the same order of magnitudes. The adsorption energy per oxygen atom and the mean distance from the top surface gradually decrease with the coverage of O atoms for both on-surface cases, Top U and Top N slabs, with oxygen occupying the favorable site. For the Top N slab hollow site, the incorporation of oxygen through the surface becomes effective from a coverage of 3/8 ML with an encrustation of about −0.3 Å
First principle study of oxygen diffusion on uranium nitride UN(001) surface with uranium or nitrogen vacancies
(Bentham Science Publishers, 2015) Zergoug, Toufik; Abaidia, Seddik-El-Hak; Nedjar, A.
Oxygen diffusion and migration in clean and defective uranium nitride UN (0 0 1) surfaces
(Elsevier, 2018) Zergoug, T.; Abaidia, Seddik-El-Hak; Nedjar, A.
This study focuses on the diffusion of atomic and molecular oxygen through the uranium mono-nitride UN (0 0 1) surface. The adsorption of oxygen at the most favorable sites has been checked on different surface states namely: clean surface and surfaces containing defects such as inclusion atoms. Inclusions atoms are positioned at a uranium U atom vacancy or at a nitrogen N atom vacancy location of the UN (0 0 1) surface. Neptunium, plutonium, protactinium, silver and neodymium which are the most probable nuclear reactions (n, U) products have been selected as U atom substitute. Some light elements such as carbon, chromium and silicon were used to replace an N atom. The first principle calculation, based on Density Functional Theory (DFT) was used, taking into account the Generalized Gradient Approximation (GGA) and the Projector-Augmented Wave (PAW) to describe the exchange-correlation functional. The purpose of this work is to verify the oxygen adsorption energy variations performed across all the studied surfaces. The most favorable sites of UN (0 0 1) clean and defective surfaces to oxygen O atom diffusion were preliminary identified. In the second step, atomic dynamical Potential Energy Surface (PES) was used to study the interaction between O atom and UN (0 0 1) surfaces at these sites. Finally, Nudged Elastic Band (NEB) method was used in order to investigate the migration of O atom through the UN (0 0 1) surfaces. The results show that at the bridge site, the adsorption and incorporation energies of oxygen atom on and in the UN (0 0 1) surfaces respectively, do not substantially vary with the type and position of the studied impurities. But, at the N vacancy site, the adsorption energy of the O atom decreases practically when UN (0 0 1) surfaces contain inclusion atoms compared to the clean surface case. Furthermore, the NEB calculations show discrepancies for the Minimum Energy Path (MEP) during the migration of the O atom at the bridge site through the studied UN (0 0 1) surfaces and depending on the type and position of the added impurities. Among the studied MEPs, protactinium is found to be the most suitable barrier to the diffusion of oxygen through the UN surface as an inclusion on UN (0 0 1)