Simulation of uranium mononitride spent fuel: A crystallographic approach

CoCrFeNiX (X=Mn, Cu) high entropy alloys (HEAs) were prepared by powder metallurgy. The effects of milling time and milling speed on the microstructures and properties of CoCrFeNiX (X=Mn, Cu) HEAs were studied. The results show that at high rotational speed, the particle size of the HEA powders is refined and is tended to be uniform, and obvious solid solution phenomenon occurs; the microstructure of CoCrFeNiMn HEA is mainly composed of BCC solid solution, FCC solid solution and CoNiCr intermetallic compound; with the increase of ball milling time, Cr-rich phase and CoNiCr compound decrease. The microstructure of CoCrFeNiCu HEA is mainly composed of BCC solid solution and FCC solid solution; with the increase of ball milling time, Ni-rich FCC solid solution is gradually replaced by Co-rich and Ni-rich FCC solid solution. CoCrFeNiMn and CoCrFeNiCu HEAs have higher compressive strength, compression ratio and hardness, and they are 1300 Mpa and 1100 Mpa, 34% and 33%, 400 HV and 350 HV, respectively; The friction coefficient curve of CoCrFeNiMn HEA is more stable than that of CoCrFeNiCu HEA.

Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale modeling of UN at finite temperatures. We constructed a training set using density functional theory (DFT) calculations that was enriched through an active learning procedure, and two neural network potentials were generated. Both potentials successfully reproduce key thermophysical properties of interest, such as temperature-dependent lattice parameter, specific heat capacity, and bulk modulus. We also evaluated the energy of stoichiometric defect reactions and defect migration barriers and found close agreement with DFT predictions, demonstrating that our potentials can be used for modeling defects in UN. Additional tests provide evidence that our potentials are reliable for simulating diffusion, noble gas impurities, and radiation damage.

Ab initio modelling of volatile fission products in uranium mononitride

Various alloy compositions were cast as single crystals in a Bridgman vacuum induction furnace and creep tested at 980 °C: pure Ni, the equiatomic alloys CoCrNi and CrMnFeCoNi (Cantor alloy), single-phase fcc (Ni) solid solution alloys (with the composition of the matrix-phase of CMSX-3 and CMSX-4), and two-phase Ni-based superalloys CMSX-3 and CMSX-4. Due to the single-crystal state, grain size effects, grain boundary sliding, and grain boundary diffusion can be excluded. The results identify two major strengthening mechanisms: solid solution strengthening and other mechanisms summarized as precipitation hardening. Configurational entropy does not increase creep strength: The Cantor alloy, with the highest configurational entropy of all alloys tested, shows a weak and similar creep strength at 980 °C in comparison to pure Ni with zero configurational entropy. The element Re is a very effective strengthener, both in single-phase fcc (Ni) solid solution alloys as well as in two-phase superalloys. Quantitative estimations of different strengthening mechanisms: internal back stress, misfit stresses, Orowan bowing, and γ′-phase cutting (in the case of two-phase superalloys) are presented. Finite element simulations allow estimating the influence of solid solution strengthening of the matrix on the creep behavior of the two-phase superalloys.

Diffusion of krypton and xenon in uranium mononitride; a Density Functional Theory Study

1. The systems, potassium permanganate-potassium perchlorate-water and ammonium chloride-manganous chloride-water, have been studied at equilibrium conditions by phase rule and x-ray diffraction methods. 2. The system potassium permanganate-potassium perchlorate-water yields a continuous series of solid solutions having orthorhombic crystal symmetry. For these, the components of which are of similar crystal and chemical structure and of identical valence type, Vegard's additivity law is followed by the a0 and c0 lattice constants, but the b0 constant shows a definite deviation. 3. A method is described of obtaining homogeneous crystals with a particle size which gives excellent powder diffraction photograms in cases where heat annealing is not feasible. 4. A method of analyzing for ClO4— is given. 5. The danger of making serious errors is pointed out in the use of rapid precipitation by chemical reaction or from supersaturated solutions as a method of preparing solid solutions for the study of the relationship between their lattice constants and composition. 6. The system ammonium chloride-manganous chloride-water shows three solid solution series; the crystals obtained in the first series have cubic symmetry, while in the others the symmetry is tetragonal. 7. The mechanism of the formation of the ``anomalous'' solid solutions between ammonium chloride and manganous chloride is given. Experimental and other considerations verify it. 8. It is shown that Vegard's law is not followed by the first solid solution series in which the components are of dissimilar chemical and crystal structure and dissimilar valence types. The curve for the relationship between the lattice constants and composition rises to a maximum and then falls off. Reasons to explain why this law does not apply to these solid solutions are given. 9. The existence of a new ``compound,'' 6NH4Cl·MnCl2·2H2O, is demonstrated. This and the known compound, 2NH4Cl·MnCl2·-2H2O, are considered to be examples of ``compounds of variable composition.'' They are tetragonal with a0 = 15.256±0.004A, c0 = 16.008±0.007A and a0 = 7.5139±0.0005A, c0 = 8.245±0.003A, respectively. The structure of the latter is that of 2NH4Cl·CuCl2·2H2O which belongs to space group D414h or P4mnm.

The phase equilibria of the Al-Ni-Si ternary system at 850 °C and 750 °C have been investigated using scanning electron microscopy (SEM) and electron-probe microanalysis (EPMA). Isothermal sections at 850 °C and 750 °C were constructed based on experimental data from 53 alloys heat treated at 850 °C for 1200 hours and at 750 °C for 1440 hours, respectively. The phase equilibria among the following intermetallics and solid-solution phases are described: Ll2-Ni3(Al,Si), B2-NiAl, Ni5Si2, δ-Ni2Si, ϑ-Ni2Si(τ 4), Ni3Si2, NiSi, NiSi2, Ni2Al3, NiAl3, Ni2AlSi(τ 2), Ni3Al6Si(τ 3), Ni16AlSi9(τ 5), the fcc solid solution, and the diamond (Si) phase. In addition, a phase, temporarily designated as Ni5(Al,Si)3(τ 6), was observed for the first time at both 750 °C and 850 °C. This phase is probably the stabilization of Ni5Al3 by Si to higher temperatures than the binary Ni5Al3, which is only stable at <∼700 °C.

Phase transitions ordering–phase separation in the Co3V alloy

A series of ceramics samples belonging to the CeO2‐Bi2O3 phase system have been prepared via a coprecipitation route. The crystallized phases were obtained by heating the solid precursors at 600∘C for 6 hours, then quenching the samples. X‐ray diffraction analyses show that for x &lt; 0.20 a solid solution Ce1−xBixO2−x/2 with fluorine structure is formed. For x ranging between 0.25 and 0.7, a tetragonal β′ phase coexisting with the FCC solid solution is observed. For x ranging between 0.8 and 0.9, a new tetragonal β phase appears. The β′ phase is postulated to be a superstructure of the β phase. Finally, close to x = 1, the classical monoclinic α Bi2O3 structure is observed. Raman spectroscopy confirms the existence of the phase changes as x varies between 0 and 1.

CrAlTiN-Si coatings have demonstrated their ability to prolong the operational life and improve the performance of cutting tools, primarily attributable to their exceptional mechanical, thermal, and tribological properties. Consequently, this investigation focused on the deposition of CrAlTiN-Si coatings utilizing the high-power impulse magnetron sputtering (HiPIMS) technique. The chemical composition, morphology, and microstructure of these coatings, as well as their mechanical and tribological properties, were investigated. The obtained results revealed that the incorporation of silicon into the CrAlTiN matrix significantly influenced the chemical composition, microstructure, and mechanical properties of the coatings. Specifically, silicon contents ranging from 0 to 1.0 at.% led to the formation of a face-centered cubic (fcc) solid solution within the coatings, resulting in a reduction in the lattice parameter from 0.412 nm to 0.409 nm. However, when the silicon content reached 1.9 at.%, a nanocomposite phase comprising an fcc solid solution of CrAlTiSiN and an amorphous phase of SiNx was observed, along with an increase in the lattice parameter from 0.409 nm to 0.413 nm. An XPS analysis confirmed the presence of oxides in all the coatings, but only the sample with a silicon content of 1.9 at.% showed the presence of Si-N bonds. Furthermore, all the coatings exhibited a distinctive cauliflower-type morphology. The nano-hardness testing demonstrated that the incorporation of silicon resulted in coatings with high nano-hardness values, from 20.0 GPa for the sample without silicon to 22.2 GPa when the silicon content was 1.9 at.%. Moreover, as the Si content increased, the presence of silicon contributed to enhancements in the toughness and fracture resistance of the coating.

A possible mechanism of strain accommodation in large deformation of glasses is crystallization; deformation stability is a measure of the resistance of glasses to crystallization. We study the effect of atomic size ratio and atomic stiffness parameter (related to the curvature of the interatomic potential) on deformation stability of binary glasses using molecular static simulations. The deformation stability of a glass is found to increase with increasing atomic size ratio and magnitude of the atomic stiffness, which is proportional to the bulk modulus of the pure crystalline system, as well as the ratio of atomic stiffnesses of constituent atoms. To understand the role of the above parameters on deformation stability, misfit energies of randomly substituted solid solution fcc crystals and glasses are compared for various atomic size ratios and atomic stiffness values. Unlike in fcc solid solution, the misfit energy of binary glasses is found to be insensitive to the atomic size ratio. It is also found that the packing fraction of glasses is insensitive to the atomic size ratio, consistent with the above result. Beyond a critical atomic size ratio, the misfit energy of fcc solid solution exceeds the energy of the glass, thus making the amorphous state completely stable to deformation induced crystallization. Our analysis shows that critical atomic size ratio decreases with increasing atomic stiffness which leads to an increase in the deformation stability of glasses.

Powder metallurgical processing of equiatomic AlCoCrFeNi high entropy alloy: Microstructure and mechanical properties

Alloy design of Cr-Co-Ni-Ta eutectic medium entropy alloys (EMEAs) was performed through a CALPHAD method coupled with experimental study, with the aim to attain high phase stability as well as excellent mechanical properties. Based on calculated pseudo-binary diagram, CrCoNiTax (x = 0.1, 0.3, 0.4, 0.5, 0.7) medium entropy alloys were investigated. Two phases, FCC solid solution and Laves phase, were identified in the alloys. With increasing Ta content, the volume fraction of hard and brittle Laves phase increased, microstructure changed from hypoeutectic (Ta0.1, Ta0.3) to eutectic (Ta0.4) and then to hypereutectic (Ta0.5, Ta0.7). The stability of phases was assessed by considering the thermodynamic parameter Ω and valence electron concentration (VEC). The eutectic phases become stable when 1.42 &lt; Ω &lt; 0.74 and 7.5 &lt; VEC &lt; 8.25. In addition, based on nanoindentation, the results indicated that solid solution strengthening in γ phase was significantly enhanced, eutectic phase in CrCoNiTa0.4 EMEA was found to process the highest microhardness and elastic modulus. Finally, the hardness of alloys was positively correlated with the content of Ta and the plastic strain of alloys obviously decreased, while the compression strength firstly increased and then decreased. CrCoNiTa0.4 was the most promising alloy with the highest compression strength (2502 MPa) and high plastic strain (20.6%).

Microstructural characterization and oxidation resistance of multicomponent equiatomic CoCrCuFeNi–TiO high-entropy alloy

High entropy alloy attracts great attention for its high thermal stability and corrosion resistance. A CoCrFeNiMn high-entropy alloy coating was deposited on grey cast iron through plasma transfer arc cladding. It formed fine acicular martensite near the grey cast iron, with columnar grains perpendicular to the interface between the grey cast iron substrate and the cladding layer as well as dendrite in the middle part of the coatings. Simple FCC solid solutions present in the coatings which were similar to the powder’s structure. The coating had a microhardness of 300 ± 21.5 HV0.2 when the cladding current was 80 A for the solid solution strengthening. The HEA coating had the highest corrosion potential of −0.253 V when the plasma current was 60 A, which was much higher than the grey cast iron’s corrosion potential of −0.708 V. Meanwhile, the coating had a much lower corrosion current density of 9.075 × 10−7 mA/cm2 than the grey cast iron’s 2.4825 × 10−6 mA/cm2, which reflected that the CoCrFeNiMn HEA coating had much better corrosion resistance and lower corrosion rate than the grey cast iron for single FCC solid solution phase and a relatively higher concentration of Cr in the grain boundaries than in the grains and this could lead to corrosion protection effects.