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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2022

Laplacian-level meta-generalized gradient approximation for solid and liquid metals

In this work, we derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground-state properties of sp and sd metallic condensed matter, in which the density functional for the exchange-correlation energy is only weakly nonlocal due to perfect long-range screening. Our model for the orbital-free kinetic energy density restores the fourth-order gradient expansion for exchange to the r 2 SCAN meta-GGA [Furness et al., J. Phys. Chem. Lett. 11, 8208 (2020)], yielding a LL-MGGA we call OFR2. OFR2 matches the accuracy of SCAN for prediction of common lattice constants and improves the equilibrium properties of alkali metals, transition metals, and intermetallics that were degraded relative to the PBE GGA values by both SCAN and r 2 SCAN. We compare OFR2 to the r 2 SCAN -L LL-MGGA [Mejia-Rodriguez and Trickey, Phys. Rev. B 102, 121109(R) (2020)] and show that OFR2 tends to outperform r 2 SCAN -L for the equilibrium properties of solids, but r 2 SCAN -L much better describes the atomization energies of molecules than OFR2 does. For best accuracy in molecules and nonmetallic condensed matter, we continue to recommend SCAN and r 2 SCAN. Numerical performance is discussed in detail, and our paper provides an outlook to machine learning.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Liquid Metal Intrusion Testing Final Report

Los Alamos National Lab (LANL) is concerned about potential interactions between a tin-antimony pewter material used for localized radiation shielding and stainless-steel containers used for storage and movement of radioactive materials when containers are subjected to elevated temperatures. The specific concern is whether pewter constituents can diffuse into grain boundaries and lead to embrittlement of the stainless steel, potentially compromising the ability of stainless steel components to maintain containment. This work will provide a qualitative and quantitative understanding of the depth of penetration of the pewter coating constituents into stainless steel when the test coupons are subjected to a range of thermal environments. The results of the present work will allow LANL to determine conditions for safely using the pewter lined containers.

36 MATERIALS SCIENCE↗