First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure.

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with experimental crystal structures enable us to examine the magnetic properties of Tb using a DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases -- including hcp, $\alpha$-Sm, and dhcp -- are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard $U$ substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary $U$ information for other quantum many-body techniques to study Tb under extreme pressure conditions.

Turbulence is an Ineffective Mixer when Schmidt Numbers Are Large.

We solve the advection-diffusion equation for a stochastically stationary passive scalar θ, in conjunction with forced 3D Navier-Stokes equations, using direct numerical simulations in periodic domains of various sizes, the largest being 8192^{3}. The Taylor-scale Reynolds number varies in the range 140-650 and the Schmidt number Sc≡ν/D in the range 1-512, where ν is the kinematic viscosity of the fluid and D is the molecular diffusivity of θ. Our results show that turbulence becomes an ineffective mixer when Sc is large. First, the mean scalar dissipation rate ⟨χ⟩=2D⟨|∇θ|^{2}⟩, when suitably nondimensionalized, decreases as 1/logSc. Second, 1D cuts through the scalar field indicate increasing density of sharp fronts on larger scales, oscillating with large excursions leading to reduced mixing, and additionally suggesting weakening of scalar variance flux across the scales. The scaling exponents of the scalar structure functions in the inertial-convective range appear to saturate with respect to the moment order and the saturation exponent approaches unity as Sc increases, qualitatively consistent with 1D cuts of the scalar.

Small-Scale Isotropy and Ramp-Cliff Structures in Scalar Turbulence.

Passive scalars advected by three-dimensional Navier-Stokes turbulence exhibit a fundamental anomaly in odd-order moments because of the characteristic ramp-cliff structures, violating small-scale isotropy. We use data from direct numerical simulations with grid resolution of up to 8192^{3} at high Péclet numbers to understand this anomaly as the scalar diffusivity, D, diminishes, or as the Schmidt number, Sc=ν/D, increases; here ν is the kinematic viscosity of the fluid. The microscale Reynolds number varies from 140 to 650 and Sc varies from 1 to 512. A simple model for the ramp-cliff structures is developed and shown to characterize the scalar derivative statistics very well. It accurately captures how the small-scale isotropy is restored in the large-Sc limit, and additionally suggests a possible correction to the Batchelor length scale as the relevant smallest scale in the scalar field.