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NASA NTRS2013

High Water Contents in the Siberian Cratonic Mantle: An FTIR Study of Udachnaya Peridotite Xenoliths

Water is believed to be a key factor controlling the long-term stability of cratonic lithosphere, but mechanisms responsible for the water content distribution in the mantle remain poorly constrained. Water contents were obtained by FTIR in olivine, pyroxene and garnet for 20 well-characterized peridotite xenoliths from the Udachnaya kimberlite (central Siberian craton) and equilibrated at 2-7 GPa. Water contents in minerals do not appear to be related to interaction with the host kimberlite. Diffusion modeling indicates that the core of olivines preserved their original water contents. The Udachnaya peridotites show a broad range of water contents in olivine (6.5 +/- 1.1 to 323 +- 65 ppm H2O (2 sigma)), and garnet (0 - 23 +/- 6 ppm H2O). The water contents of olivine and garnet are positively correlated with modal clinopyroxene, garnet and FeO in olivine. Water-rich garnets are also rich in middle rare earth elements. This is interpreted as the result of interaction between residual peridotites and water rich-melts, consistent with modal and cryptic metasomatism evidenced in the Siberian cratonic mantle. The most water-rich Udachnaya minerals contain 2 to 3 times more water than those from the Kaapvaal craton, the only craton with an intact mantle root for which water data is available. The highest water contents in olivine and orthopyroxene in this study (>= 300 ppm) are found at the bottom of the lithosphere (> 6.5 GPa). This is in contrast with the Kaapvaal craton where the olivines of peridotites equilibrated at > 6.4 GPa have < 1 ppm H2O. The latter "dry" olivine may make the base of the Kaapvaal cratonic root strong and thus protects it from erosion by the convective mantle The calculated viscosity for water-rich Udachnaya peridotites at > 6 GPa is lower or similar (8.4× 10(exp 16) to 8.0× 10(exp 18) Pa./s) to that of the asthenosphere (<= 3.7x10(exp 18) Pa./s ). Such lithologies would not be able to resist delamination by the convecting asthenosphere. However, seismology studies as well as the high equilibration pressures of our samples indicate that the Udachnaya cratonic lithosphere is 220-250 km thick. Consequently, the water-rich peridotites are likely not representative of the overall Siberian cratonic lithosphere. Their composition is linked to spatially limited melt metasomatism in mantle regions above asthenospheric upwellings responsible for the kimberlite magmatism prior to their ascent and eruption.

Doucet, Luc S.↗
NASA NTRSDate not supplied

An Improved Approach to the Predictability & Reliability of the Onset of Turbulence With Shocks

The construction of numerical schemes for (a) stable and accurate simulation of turbulence with strong shocks, and for (b) obtaining correct propagation speed of discontinuities in the presence of stiff source terms share one important ingredient – minimization of numerical dissipation while maintaining numerical stability. The dual requirements to achieve both numerical stability and minimal numerical dissipation are often conflicting since existing shock capturing schemes were designed mainly to be robust for rapidly developed turbulence-free flows and for shock waves without stiff source term. For the past two decades, Yee and collaborators have focused on an improved understanding of the nonlinear behavior of different high order shock-capturing methods. It was found that even very high order methods without proper nonlinear stability and numerical dissipation control can either numerically smear the onset of turbulence due to excess numerical dissipation, or induce (onset) numerical turbulence that is not physical turbulence due to lack of proper numerical dissipation to improve nonlinear stability for long time integration. Our approach is to combine (I) and (II) below for obtaining the physically correct onset of turbulence with shocks, including problems with stiff source terms: (I) Nonlinear dynamics is utilized to complement the traditional linearized stability theory (Yee & Sweby, Yee et al., Griffiths et al., Lafon & Yee, Yee, Wang et al., Kotov et al. 1990- 2015) in order to (i) Minimize numerically induced false transition to turbulence, (ii) Minimize numerical instability due to long time integration of turbulent flows, (iii) Minimize numerically induced standing wave solutions, and (iv) Minimize wrong propagation of speed of discontinuities due to the presence of stiff source terms. (II) Our recently developed physical preserving (structural preserving) high order methods with improved nonlinear stability & accuracy that are essential in minimizing spurious numerics are used.

HECC↗
NASA NTRS2014

Comparitive Study of High-Order Positivity-Preserving WENO Schemes

In gas dynamics and magnetohydrodynamics flows, physically, the density ρ and the pressure p should both be positive. In a standard conservative numerical scheme, however, the computed internal energy is The ideas of Zhang & Shu (2012) and Hu et al. (2012) precisely address the aforementioned issue. Zhang & Shu constructed a new conservative positivity-preserving procedure to preserve positive density and pressure for high-order Weighted Essentially Non-Oscillatory (WENO) schemes by the Lax-Friedrichs flux (WENO/LLF). In general, WENO/LLF is obtained by subtracting the kinetic energy from the total energy, resulting in a computed p that may be negative. Examples are problems in which the dominant energy is kinetic. Negative ρ may often emerge in computing blast waves. In such situations the computed eigenvalues of the Jacobian will become imaginary. Consequently, the initial value problem for the linearized system will be ill posed. This explains why failure of preserving positivity of density or pressure may cause blow-ups of the numerical algorithm. The adhoc methods in numerical strategy which modify the computed negative density and/or the computed negative pressure to be positive are neither a conservative cure nor a stable solution. Conservative positivity-preserving schemes are more appropriate for such flow problems. too dissipative for flows such as turbulence with strong shocks computed in direct numerical simulations (DNS) and large eddy simulations (LES). The new conservative positivity-preserving procedure proposed in Hu et al. (2012) can be used with any high-order shock-capturing scheme, including high-order WENO schemes using the Roe's flux (WENO/Roe). The goal of this study is to compare the results obtained by non-positivity-preserving methods with the recently developed positivity-preserving schemes for representative test cases. In particular the more di cult 3D Noh and Sedov problems are considered. These test cases are chosen because of the negative pressure/density most often exhibited by standard high-order shock-capturing schemes. The simulation of a hypersonic nonequilibrium viscous shock tube that is related to the NASA Electric Arc Shock Tube (EAST) is also included. EAST is a high-temperature and high Mach number viscous nonequilibrium ow consisting of 13 species. In addition, as most common shock-capturing schemes have been developed for problems without source terms, when applied to problems with nonlinear and/or sti source terms these methods can result in spurious solutions, even when solving a conservative system of equations with a conservative scheme. This kind of behavior can be observed even for a scalar case as well as for the case consisting of two species and one reaction.. This EAST example indicated that standard high-order shock-capturing methods exhibit instability of density/pressure in addition to grid-dependent discontinuity locations with insufficient grid points. The evaluation of these test cases is based on the stability of the numerical schemes together with the accuracy of the obtained solutions.

Schemes↗
NASA NTRS2013

Comparative Study on High-Order Positivity-preserving WENO Schemes

In gas dynamics and magnetohydrodynamics flows, physically, the density and the pressure p should both be positive. In a standard conservative numerical scheme, however, the computed internal energy is obtained by subtracting the kinetic energy from the total energy, resulting in a computed p that may be negative. Examples are problems in which the dominant energy is kinetic. Negative may often emerge in computing blast waves. In such situations the computed eigenvalues of the Jacobian will become imaginary. Consequently, the initial value problem for the linearized system will be ill posed. This explains why failure of preserving positivity of density or pressure may cause blow-ups of the numerical algorithm. The adhoc methods in numerical strategy which modify the computed negative density and/or the computed negative pressure to be positive are neither a conservative cure nor a stable solution. Conservative positivity-preserving schemes are more appropriate for such flow problems. The ideas of Zhang & Shu (2012) and Hu et al. (2012) precisely address the aforementioned issue. Zhang & Shu constructed a new conservative positivity-preserving procedure to preserve positive density and pressure for high-order WENO schemes by the Lax-Friedrichs flux (WENO/LLF). In general, WENO/LLF is too dissipative for flows such as turbulence with strong shocks computed in direct numerical simulations (DNS) and large eddy simulations (LES). The new conservative positivity-preserving procedure proposed in Hu et al. (2012) can be used with any high-order shock-capturing scheme, including high-order WENO schemes using the Roe's flux (WENO/Roe). The goal of this study is to compare the results obtained by non-positivity-preserving methods with the recently developed positivity-preserving schemes for representative test cases. In particular the more difficult 3D Noh and Sedov problems are considered. These test cases are chosen because of the negative pressure/density most often exhibited by standard high-order shock-capturing schemes. The simulation of a hypersonic nonequilibrium viscous shock tube that is related to the NASA Electric Arc Shock Tube (EAST) is also included. EAST is a high-temperature and high Mach number viscous nonequilibrium flow consisting of 13 species. In addition, as most common shock-capturing schemes have been developed for problems without source terms, when applied to problems with nonlinear and/or sti source terms these methods can result in spurious solutions, even when solving a conservative system of equations with a conservative scheme. This kind of behavior can be observed even for a scalar case (LeVeque & Yee 1990) as well as for the case consisting of two species and one reaction (Wang et al. 2012). For further information concerning this issue see (LeVeque & Yee 1990; Griffiths et al. 1992; Lafon & Yee 1996; Yee et al. 2012). This EAST example indicated that standard high-order shock-capturing methods exhibit instability of density/pressure in addition to grid-dependent discontinuity locations with insufficient grid points. The evaluation of these test cases is based on the stability of the numerical schemes together with the accuracy of the obtained solutions.

WENO↗
DOE OSTI2023

Symmetric Kondo Lattice States in Doped Strained Twisted Bilayer Graphene

We use the topological heavy fermion (THF) model and its Kondo lattice (KL) formulation to study the possibility of a symmetric Kondo (SK) state in twisted bilayer graphene. Via a large-N approximation, we find a SK state in the KL model at fillings v = 0,±1,±2 where a KL model can be constructed. In the SK state, all symmetries are preserved and the local moments are Kondo screened by the conduction electrons. At the mean-field level of the THF model at v = 0,±1,±2,±3 we also find a similar symmetric state that is adiabatically connected to the symmetric Kondo state. We study the stability of the symmetric state by comparing its energy with the ordered (symmetry-breaking) states found in [H. Hu et al., Phys. Rev. Lett. 131, 026502 (2023)., Z.-D. Song and B. A. Bernevig, Phys. Rev. Lett. 129, 047601 (2022).] and find the ordered states to have lower energy at v = 0,±1,±2. However, moving away from integer fillings by doping the light bands, our mean-field calculations find the energy difference between the ordered state and the symmetric state to be reduced, which suggests the loss of ordering and a tendency toward Kondo screening. In order to include many-body effects beyond the mean-field approximation, we also performed dynamical mean-field theory calculations on the THF model in the nonordered phase. The spin susceptibility follows a Curie behavior at v = 0,±1,±2 down to ~2 K where the onset of screening of the local moment becomes visible. This hints to very low Kondo temperatures at these fillings, in agreement with the outcome of our mean-field calculations. At noninteger filling v = ±0.5,±0.8,±1.2 dynamical mean-field theory shows deviations from a 1/T susceptibility at much higher temperatures, suggesting a more effective screening of local moments with doping. Lastly, we study the effect of a C 3⁢z -rotational-symmetry-breaking strain via mean-field approaches and find that a symmetric phase (that only breaks C 3⁢z symmetry) can be stabilized at sufficiently large strain at v = 0,±1,±2. Our results suggest that a symmetric Kondo phase is strongly suppressed at integer fillings, but could be stabilized either at noninteger fillings or by applying strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗