cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.6856940
title: Properties of hexagonal Zr and tetragonal ZrO2 low index surfaces from DFT calculations.

description: ABSTRACT The use of nuclear reactor as a source of electric energy has been extended and consolidated during the second half of last century and the beginnings of XXI century. The continuity of this resource relies on the reliability and security of nuclear plants, requiring the improvement of all features related to their operation. Among them, the structural elements integrity that depends strongly on the mechanical stability of protective oxides must be taken into account. Zircaloy-4 (zirconium based alloy with Sn, Fe and Cr additions) is used for the coolant channels at CNA I and CNA II plants. However, this alloy suffers corrosion problems which have caused, for example, the replacement of coolant channels at CNA I in 1988. In this work we analyze from functional density theory (DFT) the properties of low index hexagonal Zr surface and of the experimentally observed (001) tetragonal ZrO2 surface. Our results predict Zr (1120) and O terminated ZrO2(001) with Zr subsurface, as the surfaces with the lowest superficial energy. The Zr(1010) surface exhibits the most inhomogeneous charge density. This feature could favor oxygen adsorption and then the oxide growth, in agreement with the experimentally observed Zr(1010)/ZrO2(001) interface.
DOI: 10.6084/m9.figshare.6856943
title: Physiological quality of seeds of crambe desiccated at pre-harvest with glyphosate

description: ABSTRACT Early harvest may decrease seed exposure in the field after physiological maturation. The objective of this study was to evaluate the effect of glyphosate desiccant at different plant desiccation times at pre-harvest on the physiological quality of crambe (Crambe abyssinica Hochst) seeds. The experimental design was completely randomized in a 2 x 4 factorial scheme, involving the application of glyphosate desiccant in the plants at pre-harvest and the control (without plant desiccation) and four desiccation times, with three replicates per treatment. The desiccation of crambe plants at pre-harvest with glyphosate was efficient, positively affecting seed germination and vigor. Application of the desiccant in the plants, with 90% of brown seeds, at 103 days after sowing, allows the production of seeds with superior performance.
DOI: 10.6084/m9.figshare.6856940.v1
title: Properties of hexagonal Zr and tetragonal ZrO2 low index surfaces from DFT calculations.

description: ABSTRACT The use of nuclear reactor as a source of electric energy has been extended and consolidated during the second half of last century and the beginnings of XXI century. The continuity of this resource relies on the reliability and security of nuclear plants, requiring the improvement of all features related to their operation. Among them, the structural elements integrity that depends strongly on the mechanical stability of protective oxides must be taken into account. Zircaloy-4 (zirconium based alloy with Sn, Fe and Cr additions) is used for the coolant channels at CNA I and CNA II plants. However, this alloy suffers corrosion problems which have caused, for example, the replacement of coolant channels at CNA I in 1988. In this work we analyze from functional density theory (DFT) the properties of low index hexagonal Zr surface and of the experimentally observed (001) tetragonal ZrO2 surface. Our results predict Zr (1120) and O terminated ZrO2(001) with Zr subsurface, as the surfaces with the lowest superficial energy. The Zr(1010) surface exhibits the most inhomogeneous charge density. This feature could favor oxygen adsorption and then the oxide growth, in agreement with the experimentally observed Zr(1010)/ZrO2(001) interface.
DOI: 10.6084/m9.figshare.6856943.v1
title: Physiological quality of seeds of crambe desiccated at pre-harvest with glyphosate

description: ABSTRACT Early harvest may decrease seed exposure in the field after physiological maturation. The objective of this study was to evaluate the effect of glyphosate desiccant at different plant desiccation times at pre-harvest on the physiological quality of crambe (Crambe abyssinica Hochst) seeds. The experimental design was completely randomized in a 2 x 4 factorial scheme, involving the application of glyphosate desiccant in the plants at pre-harvest and the control (without plant desiccation) and four desiccation times, with three replicates per treatment. The desiccation of crambe plants at pre-harvest with glyphosate was efficient, positively affecting seed germination and vigor. Application of the desiccant in the plants, with 90% of brown seeds, at 103 days after sowing, allows the production of seeds with superior performance.
DOI: 10.6084/m9.figshare.6856934
title: Identification of precipitates in U-Nb-Zr alloys thermally treated at 850 °C

description: ABSTRACT At the present, the international goal is to develop and qualify a very high U density fuel for high flux research reactors. The selected U-alloy must present an isotropic crystalline structure at the end of the fuel fabrication process. These types of structures exhibit stable behavior under irradiation. In particular, it is wanted to retain as metastable the γU phase (or some phase derivated of this). Several investigation lines are being developed in Argentina, regarding both dispersed and monolithic fuels. One of this lines is focused on development of U(Mo)/Zry-4 monolithic fuel. Simultaneously, the fabrication of U(Zr,Nb)/Zry-4 miniplates was started in 2005. As part of this last monolithic fuel development, 10 alloys with U densities between 7-10 gU/cm3 were fabricated. These alloys were homogenized in γU(Zr,Nb) phase by annealing at 850 ºC for 1 and 24 h and finished by quenching. In this work the morphological and crystallographic characterization of this set of alloys is presented. The major phases identified were: γU (Zr, Nb) (or the transition phase γS derived from it), δUZr2 and α” (transition phase derived from the equilibrium αU phase). In addition, four types of precipitates, rich in Zr, with different morphologies were identified. The presence of each of them was associated to the stage in which they were formed: during the casting process of the alloy, the heat treatment and / or the annealing process. This result allows us to evaluate which parameters need to be controlled to obtain a homogeneous alloy at the time of making a nuclear fuel.
DOI: 10.6084/m9.figshare.6856937
title: Phases identified in the interaction zone of U3Si2/Al dispersion fuel plates

description: ABSTRACT Fuel elements based on U3Si2 particles dispersed in a pure Al matrix (known as dispersion fuel element) are known to be very stable under irradiation, in plate type configurations. For this reason, they were or are being used to convert to low enriched uranium a large number of research reactors without significant loss in performance. According to this statement it is perfectly lawful to extend this good irradiation performance to any compound grown by interdiffusion between silicide and Al during the fabrication process. On the other hand, a great effort is being carried out to qualify U(Mo) alloys as higher density fuel. In this sense, plates or miniplates with meats formed by U(Mo) particles dispersed in an Al(Si) matrix are being internationally studied. Post-irradiation examinations performed on plates that underwent satisfactorily irradiation tests were studied taking into account the analysis of plates after fabrication process. As a result it was observed that good irradiation behavior is associated to the formation (during fabrication) of an interaction layer formed by Si-containing phases which surrounds U(Mo) particles. In this work two plates fabricated with U3Si2 particles dispersed in an Al matrix were analyzed by optical and scanning electron microscopies, wave length dispersive microanalysis and x-ray diffraction after fabrication process. The results showed the formation of two phases: U(Al,Si)3 and U3Si2 with modified cell volume. This information would be considered useful, in the U(Mo) qualification process, in order to select Al(Si) matrix that promotes the formation of what can considered “a proper interaction layer”.
DOI: 10.6084/m9.figshare.6856937.v1
title: Phases identified in the interaction zone of U3Si2/Al dispersion fuel plates

description: ABSTRACT Fuel elements based on U3Si2 particles dispersed in a pure Al matrix (known as dispersion fuel element) are known to be very stable under irradiation, in plate type configurations. For this reason, they were or are being used to convert to low enriched uranium a large number of research reactors without significant loss in performance. According to this statement it is perfectly lawful to extend this good irradiation performance to any compound grown by interdiffusion between silicide and Al during the fabrication process. On the other hand, a great effort is being carried out to qualify U(Mo) alloys as higher density fuel. In this sense, plates or miniplates with meats formed by U(Mo) particles dispersed in an Al(Si) matrix are being internationally studied. Post-irradiation examinations performed on plates that underwent satisfactorily irradiation tests were studied taking into account the analysis of plates after fabrication process. As a result it was observed that good irradiation behavior is associated to the formation (during fabrication) of an interaction layer formed by Si-containing phases which surrounds U(Mo) particles. In this work two plates fabricated with U3Si2 particles dispersed in an Al matrix were analyzed by optical and scanning electron microscopies, wave length dispersive microanalysis and x-ray diffraction after fabrication process. The results showed the formation of two phases: U(Al,Si)3 and U3Si2 with modified cell volume. This information would be considered useful, in the U(Mo) qualification process, in order to select Al(Si) matrix that promotes the formation of what can considered “a proper interaction layer”.
DOI: 10.6084/m9.figshare.6856934.v1
title: Identification of precipitates in U-Nb-Zr alloys thermally treated at 850 °C

description: ABSTRACT At the present, the international goal is to develop and qualify a very high U density fuel for high flux research reactors. The selected U-alloy must present an isotropic crystalline structure at the end of the fuel fabrication process. These types of structures exhibit stable behavior under irradiation. In particular, it is wanted to retain as metastable the γU phase (or some phase derivated of this). Several investigation lines are being developed in Argentina, regarding both dispersed and monolithic fuels. One of this lines is focused on development of U(Mo)/Zry-4 monolithic fuel. Simultaneously, the fabrication of U(Zr,Nb)/Zry-4 miniplates was started in 2005. As part of this last monolithic fuel development, 10 alloys with U densities between 7-10 gU/cm3 were fabricated. These alloys were homogenized in γU(Zr,Nb) phase by annealing at 850 ºC for 1 and 24 h and finished by quenching. In this work the morphological and crystallographic characterization of this set of alloys is presented. The major phases identified were: γU (Zr, Nb) (or the transition phase γS derived from it), δUZr2 and α” (transition phase derived from the equilibrium αU phase). In addition, four types of precipitates, rich in Zr, with different morphologies were identified. The presence of each of them was associated to the stage in which they were formed: during the casting process of the alloy, the heat treatment and / or the annealing process. This result allows us to evaluate which parameters need to be controlled to obtain a homogeneous alloy at the time of making a nuclear fuel.
DOI: 10.6084/m9.figshare.6856931
title: Study of the U3Si5, USi2-x and USi2 phases stability due to the incorporation of aluminium in solution by the use of Differential Scanning Calorimetry (DSC) technique

description: ABSTRACT U(Mo) alloys are being studied to be applied as a fuel for research and test reactors. When U(Mo) particles are dispersed in an Al matrix, it is known that an interdiffusion during fabrication process and / or irradiation. In this sense, irradiation tests have shown that this IL has a bad behavior under irradiation coming up the addition of Si to Al as one of the most promising solutions. Several out of pile experiences have been performed with U(Mo)/Al(Si) diffusion couples in which U(Al,SI)3, U3Si5, USi2, USi2-x, Al20Mo2U and/or Al43Mo4U6 are the phases identified as conforming the IL. In some cases, U3Si5 was identified considering modified lattice parameters, which can be justified assuming that the U3Si5 phase would accept a small amount of Al in solution. However, although the Al-Si-U ternary system has been extensively studied, there are no previous experimental results to correlate lattice parameters modification with Al solubility in U3Si5, USi2 y USi2-x phases. From previous paragraphs, it is important to study the Al-Si-U ternary system especially in the environment of U3Si5, USi2 and USi2-x phases. With this aim, ten alloys were fabricated. Nine of them were isothermally treated at 550 ºC and microstructurally characterized. The Main results show the presence of needle-like morphology in the alloys with concentrations around that of the U3Si5 phase. From th fact that this kind of morphologies is characteristic of a displacive transformation, which occur during cooling process, the use of a dynamic identification transformation technique (as differential scanning calorimetry) came up as mandatory in this research In this new stage, nine alloys were studied with the calorimeter using two heating/coolig rates (± 1 ºC/min and ± 10 ºC/min). Transformation temperatures and enthalpy of formation of compounds were determined. The samples were also microstructurally characterized after testing.
DOI: 10.6084/m9.figshare.6856928
title: Effects of post-weld heat treatment on the microstructural evolution and mechanical properties of dissimilar friction stir welded AA6061+SiCp/AA6061-O joint

description: Abstract A research on the microstructure and mechanical properties of the dissimilar joint was carried out so as to understand the effects of post-weld heat treatment (PWHT) on microstructural evolution, microhardness, tensile and flexural properties of the dissimilar friction stir welded (FSWed) joint. The results showed that there is a sufficient and rather complicated material mixing in the nugget zone (NZ). After PWHT, the grains in the joint area except for the NZ demonstrated a grain refinement with more homogeneous and equiaxed grains. Fine and clustered SiC particles in the NZ are confirmed by scanning electron microscope (SEM). In addition, the microhardness values of nugget zones both in as-welded and PWHT condition exhibited a higher Vickers compared to that of AA6061-O. Furthermore, a mean tensile strength of 183.30 MPa that demonstrates a 52.22% increase in tensile strength is also observed in the transverse tensile tests subsequent to PWHT. Considering the three-point bending test results, it is explicit that an increase of 121.96% in the bending extension is obtained as there is no significant increase in maximum bending force after the PWHT.
DOI: 10.6084/m9.figshare.6856928.v1
title: Effects of post-weld heat treatment on the microstructural evolution and mechanical properties of dissimilar friction stir welded AA6061+SiCp/AA6061-O joint

description: Abstract A research on the microstructure and mechanical properties of the dissimilar joint was carried out so as to understand the effects of post-weld heat treatment (PWHT) on microstructural evolution, microhardness, tensile and flexural properties of the dissimilar friction stir welded (FSWed) joint. The results showed that there is a sufficient and rather complicated material mixing in the nugget zone (NZ). After PWHT, the grains in the joint area except for the NZ demonstrated a grain refinement with more homogeneous and equiaxed grains. Fine and clustered SiC particles in the NZ are confirmed by scanning electron microscope (SEM). In addition, the microhardness values of nugget zones both in as-welded and PWHT condition exhibited a higher Vickers compared to that of AA6061-O. Furthermore, a mean tensile strength of 183.30 MPa that demonstrates a 52.22% increase in tensile strength is also observed in the transverse tensile tests subsequent to PWHT. Considering the three-point bending test results, it is explicit that an increase of 121.96% in the bending extension is obtained as there is no significant increase in maximum bending force after the PWHT.
DOI: 10.6084/m9.figshare.6856931.v1
title: Study of the U3Si5, USi2-x and USi2 phases stability due to the incorporation of aluminium in solution by the use of Differential Scanning Calorimetry (DSC) technique

description: ABSTRACT U(Mo) alloys are being studied to be applied as a fuel for research and test reactors. When U(Mo) particles are dispersed in an Al matrix, it is known that an interdiffusion during fabrication process and / or irradiation. In this sense, irradiation tests have shown that this IL has a bad behavior under irradiation coming up the addition of Si to Al as one of the most promising solutions. Several out of pile experiences have been performed with U(Mo)/Al(Si) diffusion couples in which U(Al,SI)3, U3Si5, USi2, USi2-x, Al20Mo2U and/or Al43Mo4U6 are the phases identified as conforming the IL. In some cases, U3Si5 was identified considering modified lattice parameters, which can be justified assuming that the U3Si5 phase would accept a small amount of Al in solution. However, although the Al-Si-U ternary system has been extensively studied, there are no previous experimental results to correlate lattice parameters modification with Al solubility in U3Si5, USi2 y USi2-x phases. From previous paragraphs, it is important to study the Al-Si-U ternary system especially in the environment of U3Si5, USi2 and USi2-x phases. With this aim, ten alloys were fabricated. Nine of them were isothermally treated at 550 ºC and microstructurally characterized. The Main results show the presence of needle-like morphology in the alloys with concentrations around that of the U3Si5 phase. From th fact that this kind of morphologies is characteristic of a displacive transformation, which occur during cooling process, the use of a dynamic identification transformation technique (as differential scanning calorimetry) came up as mandatory in this research In this new stage, nine alloys were studied with the calorimeter using two heating/coolig rates (± 1 ºC/min and ± 10 ºC/min). Transformation temperatures and enthalpy of formation of compounds were determined. The samples were also microstructurally characterized after testing.
DOI: 10.6084/m9.figshare.6856925
title: Evaluation of Al diffusion paths in UAl4

description: ABSTRACT Once the stable structure of point defects and concentrations of defects in thermal equilibrium were obtained for each composition of Al of the compound UAl4, we identified, in this work, the more likely mechanisms for Al mobility in UAl4, and we analyzed transition states in the diffusion of Al in UAl4 by the Nudged Elastic Band (NEB) method implemented in VASP code. Using first principles methods, we have calculated the compound total energy variation according to the migration path of aluminum, in order to find the saddle points between two equilibrium positions and to obtain the minimum migration energy path. This allowed us to propose two most likely mechanisms for the diffusion of Al atoms in the Al-rich side of the intermetallic: antistructural bridge mechanism (ASB) and vacancy mechanism between first neighbors aluminum Al1 sites (NN). When calculating the energy of migration for both mechanisms we estimated both activation energies. The activation energy of ASB mechanism was lower than the NN mechanism but the first mechanism was dismissed for two reasons: on one hand, the activation energy is half the experimentally observed and on the other hand, according to literature, the ASB mechanism needs a threshold antisite concentration relatively high so that the diffusion path results a long-range one. Based on all results and discussions we propose that the aluminum diffusion mechanism occurs in UAl4 by means of NN mechanism with an activation energy of 1.90 eV which compares relatively well with the experi-mentally observed value of 2.06 eV, or the value of 2.17 eV previously obtained using a semi-empirical model.
DOI: 10.6084/m9.figshare.6856925.v1
title: Evaluation of Al diffusion paths in UAl4

description: ABSTRACT Once the stable structure of point defects and concentrations of defects in thermal equilibrium were obtained for each composition of Al of the compound UAl4, we identified, in this work, the more likely mechanisms for Al mobility in UAl4, and we analyzed transition states in the diffusion of Al in UAl4 by the Nudged Elastic Band (NEB) method implemented in VASP code. Using first principles methods, we have calculated the compound total energy variation according to the migration path of aluminum, in order to find the saddle points between two equilibrium positions and to obtain the minimum migration energy path. This allowed us to propose two most likely mechanisms for the diffusion of Al atoms in the Al-rich side of the intermetallic: antistructural bridge mechanism (ASB) and vacancy mechanism between first neighbors aluminum Al1 sites (NN). When calculating the energy of migration for both mechanisms we estimated both activation energies. The activation energy of ASB mechanism was lower than the NN mechanism but the first mechanism was dismissed for two reasons: on one hand, the activation energy is half the experimentally observed and on the other hand, according to literature, the ASB mechanism needs a threshold antisite concentration relatively high so that the diffusion path results a long-range one. Based on all results and discussions we propose that the aluminum diffusion mechanism occurs in UAl4 by means of NN mechanism with an activation energy of 1.90 eV which compares relatively well with the experi-mentally observed value of 2.06 eV, or the value of 2.17 eV previously obtained using a semi-empirical model.
DOI: 10.6084/m9.figshare.6856919
title: Synthesis and magnetic properties evaluation of gallium-manganese ferrites

description: ABSTRACT In this work, the synthesis of MgxGa1-xFe2O4 magnetic nanoparticles (MNPs) by sol-gel method is presented. All synthesized samples were identified as a crystalline single phase and the saturation magnetization (Ms) values are within the range of 21,2 to 46,4 emu/g, while coercive field values are less than 100 Oe. The selected samples (x= 0,4 and 0,6) have an average particle size of 14 ± 4 nm, a near spherical shape and by solid state magnetic induction it was possible to demonstrate that a quantity of 6,0 mg of nanoparticles per mL of solution is enough to increase the temperature of the medium (H2O) up to 43,5 °C in less than 10 min. According to the presented results these synthesized nanoparticles are potential materials for their use in cancer treatment by magnetic hyperthermia therapy.