Atomistic modeling of quaternary alloys: Ti and Cu in NiAl

The change in site preference in NiAl(Ti,Cu) alloys with concentration is examined experimentally via ALCHEMI and theoretically using the Bozzolo-Ferrante-Smith (BFS) method for alloys. Results for the site occupancy of Ti and Cu additions as a function of concentration are determined experimentally for five alloys. These results are reproduced with large-scale BFS-based Monte Carlo atomistic simulations. The original set of five alloys is extended to 25 concentrations, which are modeled by means of the BFS method for alloys, showing in more detail the compositional range over which major changes in behavior occur. A simple but powerful approach based on the definition of atomic local environments also is introduced to describe energetically the interactions between the various elements and therefore to explain the observed behavior.     

Atomistic modeling of the interaction of cladding elements (Fe, Ni, Cr) with U-Zr fuel

Atomistic simulations of U-Zr fuel and its interaction with Fe, Ni, and Cr using the BFS method for alloys are presented. Results for the γU-βZr solid solution are discussed, including the behavior of the lattice parameter and coefficient of thermal expansion as a function of concentration and temperature. Output from these calculations is used to study the surface structure of γU-βZr for different crystallographic orientations, determining the concentration profiles, surface energy, and segregation behavior. The analysis is completed with simulations of the deposition of Fe, Ni and Cr on U-Zr substrates with varying Zr concentration. All results are discussed and interpreted by means of the concepts of strain and chemical energy underlying the BFS method, thus obtaining a simple explanation for the observed Zr segregation and its influence in allowing for cladding elements diffusion into the U-Zr fuel.     

An Optimized Geometry of Double-Cone Compression Test Samples for a Better Control of Strain Rate

Metallurgical and Materials Transactions A - Double-cone samples offer the great advantage of drastically reducing the number of required tests to correlate between processing parameters and...     

Energy of formation, lattice parameter and bulk modulus of (Ni,X)Ti alloys with X = Fe, Pd, Pt, Au, Al, Cu, Zr, Hf

An analysis of the ternary ‘bridge’ Ni_50−yX_yTi₅₀ alloys with X = Fe, Pd, Pt, Au, Al, Cu, Zr, and Hf was performed using the BFS method for alloys. The lattice parameter, bulk modulus and energy of formation were determined for all the intermediate states in the (B2) transition NiTi to XTi.     

Evolution of microstructure and twin density during thermomechanical processing in a γ-γ’ nickel-based superalloy

Microstructure evolution has been studied in the nickel-based superalloy PER®72 subjected to hot torsion, to annealing below the primary γ’ solvus temperature and to annealing at a supersolvus temperature, with a special emphasis on grain size and twin content. Dynamic abnormal grain growth occurs before the onset of dynamic recrystallization. The resulting bimodal grain size distribution affects the grain-coarsening kinetics at the supersolvus temperature, so that the final microstructures depend on the former straining stages. As a consequence, the twin content does not follow a univocal relationship with the average grain size. The grain boundary velocity history before reaching the final grain size is a contributing factor, and this is notably related to the initial grain size distribution width. Dynamically recrystallized microstructures are by nature more homogeneous and thus give rise to lower rates in supersolvus grain coarsening, and accordingly lead to relatively lower twin densities.     

Lanthanides migration in U-Zr based nuclear fuels

Atomistic modeling using the BFS method for alloys is performed to study the formation of lanthanide-rich precipitates in U-Zr fuel and the segregation patterns of all constituents to the surface. Surface energies for all elements were computed and, together with the underlying concepts of the BFS method, the migration of lanthanides to the surface region in U-Zr fuels is explained.