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Arya, A.

Publications and source records attributed to Arya, A..

Development in corrosion resistance by microstructural refinement in Zr-16 SS 304 alloy using suction casting technique

Highlights: • Grain refinement was made in Zr–16 wt.% SS alloy while prepared by suction casting process. • Distribution of Laves phase, e.g., Zr{sub 2}(Fe, Cr) was raised in suction cast (SC) Zr–16 wt.% SS. • Corrosion resistance was improved in SC alloy compared to that of arc-melt-cast alloy. • Grain refinement in SC alloy assisted for an increase in its corrosion resistance. - Abstract: Zirconium (Zr)-stainless steel (SS) hybrid alloys are being considered as baseline alloys for developing metallic-waste-form (MWF) with the motivation of disposing of Zr and SS base nuclear metallic wastes. Zr–16 wt.% SS, a MWF alloy optimized from previous studies, exhibit significant grain refinement and changes in phase assemblages (soft phase: Zr{sub 2}(Fe, Cr)/α-Zr vs. hard phase: Zr{sub 3}(Fe, Ni)) when prepared by suction casting (SC) technique in comparison to arc-cast-melt (AMC) route. Variation in Cr-distribution among different phases are found to be low in suction cast alloy, which along with grain refinement restricted Cr-depletion at the Zr{sub 2}(Fe, Cr)/Zr interfaces, prone to localized attack. Hence, SC alloy, compared to AMC alloy, showed lower current density, higher potential at the breakdown of passivity and higher corrosion potential during polarization experiments (carried out under possible geological repository environments, viz., pH 8, 5 and 1) indicating its superior corrosion resistance.

36 MATERIALS SCIENCE↗

Ab-initio study of oxygen defects in pure ThO{sub 2}

First principles calculations using projector augmented wave potentials and generalized gradient approximations predicts the structural relaxations due to neutral and positively charged oxygen defects (+1 and +2) in bulk thoria leads to symmetric distortion around the vacancy site. Electronic Density of states (DOS) analysis shows presence of defects states mainly contributed by Th d and f states near the conduction band minima for the double positively charged oxygen vacancy which is having lowest energy of formation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A first principle study of the pressure dependent elastic properties of monazite LaPO{sub 4}

DFT based ab-initio simulations have been performed to study the effect of pressure on the elastic properties of monazite LaPO{sub 4} which is a promising host material for immobilization of high level nuclear waste. The phase is found to be stable up to 30 GPa. The calculated polycrystalline bulk, shear and Young moduli show an increasing trend as a function of pressure. The ductility and anisotropy in shear modulus of the material have been found to increase with pressure; whilethe bulk modulus anisotropy decreases with pressure.

36 MATERIALS SCIENCE↗

Parameterization of interatomic potential by genetic algorithms: A case study

A framework for Genetic Algorithm based methodology is developed to systematically obtain and optimize parameters for interatomic force field functions for MD simulations by fitting to a reference data base. This methodology is applied to the fitting of ThO{sub 2} (CaF{sub 2} prototype) – a representative of ceramic based potential fuel for nuclear applications. The resulting GA optimized parameterization of ThO{sub 2} is able to capture basic structural, mechanical, thermo-physical properties and also describes defect structures within the permissible range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗