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The atomic structure of FLiNaK and its evolution with temperature are examined with x-ray scattering and molecular dynamics (MD) simulations in the temperature range 460–636 °C. In accord with previous studies, it’s observed that the average nearest-neighbor (NN) cation-anion coordination number increases with increasing cation size, going from ∼4 for Li-F to ∼6.4 for K-F. In addition, we find that there is a coupled change in local coordination geometry – going from tetrahedral for Li-F to octahedral for Na to very disordered quasi-cuboidal for K. The varying geometry and coordination distances for the cation-anion pairs cause a relatively constant F-F next-nearest neighbor (NNN) distance of approximately 3.1 Å. This relatively fixed distance allows the F anions to assume an overall correlated structure very similar to that of a hard-sphere liquid with an extended radius which is beyond the normal F ion size but reflects the cation-anion coordination requirements. Careful consideration of the evolution of the experimental atomic distribution functions with increasing temperature shows that the changes in correlation at each distance can be understood within the context of broadening asymmetric neighbor distributions. Within the temperature range studied, the evolution of F-F correlations with increasing temperature is consistent with changes expected in a hard-sphere liquid simply due to decreasing density. 

Single-phase solid-solution refractory high-entropy alloys (HEAs) show remarkable mechanical properties, such as their high yield strength and substantial softening resistance at elevated temperatures. Hence, the in-depth study of the deformation behavior for body-centered cubic (BCC) refractory HEAs is a critical issue to explore the uncovered/unique deformation mechanisms. We have investigated the elastic and plastic deformation behaviors of a single BCC NbTaTiV refractory HEA at elevated temperatures using integrated experimental efforts and theoretical calculations. The in situ neutron diffraction results reveal a temperature-dependent elastic anisotropic deformation behavior. The single-crystal elastic moduli and macroscopic Young’s, shear, and bulk moduli were determined from the in situ neutron diffraction, showing great agreement with first-principles calculations, machine learning, and resonant ultrasound spectroscopy results. Furthermore, the edge dislocation–dominant plastic deformation behaviors, which are different from conventional BCC alloys, were quantitatively described by the Williamson-Hall plot profile modeling and high-angle annular dark-field scanning transmission electron microscopy. 

Nickel (Ni)‐based superalloys for high‐temperature applications are often designed to form a continuous and slow‐growing oxide scale by adding Al and Cr and other beneficial elements. In the present work, the critical Al concentration in Ni–Al alloys needed to establish an α‐Al₂O₃scale in contrast to internal oxide formation is predicted as a function of temperature by means of the CALPHAD approach coupled with models in the literature, which account for the thermodynamics and kinetics of oxidation. The present thermodynamic remodeling of the Ni–O system results in a better agreement with experimental data of oxygen solubility in Ni at high temperatures. The oxygen solubility is combined with kinetic parameters to determine oxygen permeability in Ni, and the critical Al concentration needed to establish an α‐Al₂O₃scale at a given exposure temperature. Good agreement is found with available experimental data for both oxygen permeability and critical Al concentration, indicating the capacity of the CALPHAD approach to tailor oxidation resistance for materials of interest using thermodynamic and kinetic knowledge.

 

Refractory high‐entropy alloys (RHEAs) show promising applications at high temperatures. However, achieving high strengths at elevated temperatures above 1173K is still challenging due to heat softening. Using intrinsic material characteristics as the alloy‐design principles, a single‐phase body‐centered‐cubic (BCC) CrMoNbV RHEA with high‐temperature strengths (beyond 1000 MPa at 1273 K) is designed, superior to other reported RHEAs as well as conventional superalloys. The origin of the high‐temperature strength is revealed by in situ neutron scattering, transmission‐electron microscopy, and first‐principles calculations. The CrMoNbV's elevated‐temperature strength retention up to 1273 K arises from its large atomic‐size and elastic‐modulus mismatches, the insensitive temperature dependence of elastic constants, and the dominance of non‐screw character dislocations caused by the strong solute pinning, which makes the solid‐solution strengthening pronounced. The alloy‐design principles and the insights in this study pave the way to design RHEAs with outstanding high‐temperature strength.

 

Severe distortion is one of the four core effects in single‐phase high‐entropy alloys (HEAs) and contributes significantly to the yield strength. However, the connection between the atomic‐scale lattice distortion and macro‐scale mechanical properties through experimental verification has yet to be fully achieved, owing to two critical challenges: 1) the difficulty in the development of homogeneous single‐phase solid‐solution HEAs and 2) the ambiguity in describing the lattice distortion and related measurements and calculations. A single‐phase body‐centered‐cubic (BCC) refractory HEA, NbTaTiVZr, using thermodynamic modeling coupled with experimental verifications, is developed. Compared to the previously developed single‐phase NbTaTiV HEA, the NbTaTiVZr HEA shows a higher yield strength and comparable plasticity. The increase in yield strength is systematically and quantitatively studied in terms of lattice distortion using a theoretical model, first‐principles calculations, synchrotron X‐ray/neutron diffraction, atom‐probe tomography, and scanning transmission electron microscopy techniques. These results demonstrate that severe lattice distortion is a core factor for developing high strengths in refractory HEAs.