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DOE OSTI2020

Materials Data on Lu(CuS)3 by Materials Project

Lu(CuS)3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Lu(CuS)3 sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with nine CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.64 Å) and three longer (2.77 Å) Lu–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.33 Å) and one longer (2.46 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.21 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.22 Å) and three longer (2.43 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and four equivalent Cu1+ atoms to form distorted SLu3Cu4 pentagonal bipyramids that share corners with three equivalent SLu3Cu3 octahedra, edges with three equivalent SLu3Cu3 octahedra, and edges with nine equivalent SLu3Cu4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with three equivalent SLu3Cu4 pentagonal bipyramids, corners with three equivalent SCu4 trigonal pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu4 pentagonal bipyramids. In the third S2- site, S2- is bonded to four Cu1+ atoms to form SCu4 trigonal pyramids that share corners with three equivalent SLu3Cu3 octahedra and corners with six equivalent SCu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 65°.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Locating anionic hydrogen in Ba 3 (Yb,Lu) 2 O 5 H 2 : A combined approach of X-ray diffraction, crystal chemistry, and DFT calculations

By a combination of x-ray diffraction, structural chemistry, and DFT calculations, the presence and location of anionic hydrogen in the two new, layered lanthanide oxyhydrides, Ba 3 Ln 2 O 5 H 2 (Ln = Yb, Lu) is inferred. Single crystals of the compounds have been synthesized from a molten barium flux with the addition of small amounts of BaH 2 . These phases crystallize in space group I4/mmm (#139, Z = 2) with lattice parameters a = 4.3336(2) Å and c = 22.7197(6) Å, and a = 4.3291(1) Å and c = 22.597(1) Å, respectively. The Ba 3 Ln 2 O 5 H 2 phases comprise two different structural moieties: a perovskite double layer of stoichiometry Ba 2 Ln 2 O 5 H – formed by corner-connected LnO 5 tetragonal bi-pyramids with a terminating hydrogen anion, and a puckered rocksalt-type (BaH) + layer that is stretched along the c-axis. DFT calculations were used to arrive at hydrogen positions that minimize energy and are consistent with structural chemistry principles. Furthermore, the calculations show that the valence band edge is dominated by oxygen 2p orbitals with hydrogen 1s states admixed. The conduction band is formed by barium 5d-orbitals and Lu (Yb) 5d-orbitals. These are characteristics of materials with anionic H – . These new phases are isostructural with the Ba 3 Ln 2 O 5 Cl 2 (Ln = Gd–Lu) family of compounds with the chlorine atom in the same apical position as the hydrogen atom. Finally, steric effects limit the size of the lanthanide ion for Ba 3 Ln 2 O 5 H 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Evaluating 225 Ac and 177 Lu Radioimmunoconjugates against Antibody–Drug Conjugates for Small-Cell Lung Cancer

Interest in the use of 225 Ac for targeted alpha therapies has increased dramatically over the past few years, resulting in a multitude of new isotope production and translational research efforts. However, 225 Ac radioimmunoconjugate (RIC) research is still in its infancy, with most prior experience in hematologic malignancies and only one reported preclinical solid tumor study using 225 Ac RICs. In an effort to compare 225 Ac RICs to other current antibody conjugates, a variety of RICs are tested against intractable small-cell lung cancer (SCLC). Here we directly compare, in vitro and in vivo , two promising candidates of each α or β - category, 225 Ac and 177 Lu, versus pyrrolobenzodiazepine (PBD) nonradioactive benchmarks. The monoclonal antibody constructs are targeted to either delta like 3 protein (DLL3), a recently discovered SCLC target, or CD46 as a positive control. An immunocompromised maximum tolerated dose assay is performed on NOD SCID mice, along with tumor efficacy proof-of-concept studies in vivo . We overview the conjugation techniques required to create serum-stable RICs and characterize and compare in vitro cell killing with RICs conjugated to nonspecific antibodies (huIgG1) with either native or site-specific thiol loci against tumor antigen DLL3-expressing and nonexpressing cell lines. Using patient-derived xenografts of SCLC onto NOD SCID mice, solid tumor growth was controlled throughout 3 weeks before growth appeared, in comparison to PBD conjugate controls. NOD SCID mice showed lengthened survival using 225 Ac compared to 177 Lu RICs, and PBD dimers showed full tumor suppression with nine out of ten mice. The exploration of RICs on a variety of antibody-antigen systems is necessary to direct efforts in cancer research toward promising candidates. However, the anti-DLL3-RIC system with 225 Ac and 177 Lu appears to be not as effective as the anti-DLL3-PBD counterpart in SCLC therapy with matched antibodies and portrays the challenges in both SCLC therapy as well as the specialized utility of RICs in cancer treatment.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Real-Space Infrared Spectroscopy of Ferroelectric Domain Walls in Multiferroic h -(Lu,Sc)FeO 3

Herein we employ synchrotron-based near-field infrared spectroscopy to image the phononic properties of ferroelectric domain walls in hexagonal ( h ) Lu 0.6 Sc 0.4 FeO 3 , and we compare our findings with a detailed symmetry analysis, lattice dynamics calculations, and prior models of domain-wall structure. Rather than metallic and atomically thin as observed in the rare-earth manganites, ferroelectric walls in h -Lu 0.6 Sc 0.4 FeO 3 are broad and semiconducting, a finding that we attribute to the presence of an A -site substitution-induced intermediate phase that reduces strain and renders the interior of the domain wall nonpolar. Mixed Lu/Sc occupation on the A site also provides compositional heterogeneity over micron-sized length scales, and we leverage the fact that Lu and Sc cluster in different ratios to demonstrate that the spectral characteristics at the wall are robust even in different compositional regimes. This work opens the door to broadband imaging of physical and chemical heterogeneity in ferroics and represents an important step toward revealing the rich properties of these flexible defect states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Reverse Polarizability of Rare Earth Ions (La 3+ , Gd 3+ , Lu 3+ , Y 3+ ) in Tellurite Glasses and Glass Ceramics for Optical Limiting

All-optical modulation using inherent third-order optical nonlinearity of a medium has garnered considerable interest in photonics and optoelectronics. Herein, nonlinear optical (NLO) properties of tellurite glasses and glass ceramics (GCs) containing four different rare earths (RE = La, Gd, Lu, and Y) have been deliberated in near-infrared regions under an ultrafast regime. The La-based glass exhibits ~10 times higher nonlinear refraction (n 2 ) and absorption (α 2 ) than reported NLO materials. The NLO susceptibility [χ (3) ] trend in the studied glasses is La > Gd > Lu > Y, matching with RE 3+ polarizability. Furthermore, Ln 2 Te 6 O 15 nanocrystallite-embedded transparent GCs exhibit a larger NLO coefficient due to the enhanced local field from oxygen vacancies in crystallites. Interestingly, the trend of χ (3) in GCs follows the sequence of Y > Lu > Gd > La, precisely opposite to the glasses. This observation challenges the general polarizability approach of RE 3+ ions, emphasizing that quadratic hyperpolarizability of RE 3+ is pivotal for NLO properties of GCs. Among the studied matrices, Y-containing GCs showed the lowest optical limiting (OL) threshold (5.4 mJ/cm 2 at 800 nm), much lower than those of the reported NLO materials, suggesting its potential as a femtosecond NIR-laser safety material. A combination of large α 2 and n 2 from the studied matrices indicates their advantage for harmonic generation, potentially aiding in the design of ultrafast signal processing devices.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Charge density wave and superconductivity competition in Lu 5 Ir 4 Si 10 : A proton irradiation study

Real-space modulated charge density waves (CDW) are a ubiquitous feature in many families of superconductors. In particular, how CDW relates to superconductivity is an active and open question that has recently gathered much interest since CDWs have been discovered in many cuprates superconductors. Here we show that disorder induced by proton irradiation is a full-fledged tuning parameter that can bring essential information to answer this question as it affects CDW and superconductivity with different and unequivocal mechanisms. Specifically, in the model CDW superconductor Lu 5 Ir 4 Si 10 that develops a 1D CDW below 77 K and s-wave superconductivity below 4 K, we show that disorder enhances the superconducting critical temperature T c and H c2 while it suppresses the CDW. Discussing how disorder affects both superconductivity and the CDW, we make a compelling case that superconductivity and CDW are competing for electronic density of states at the Fermi level in Lu 5 Ir 4 Si 10 , and we reconcile the results obtained via the more common tuning parameters of pressure and doping. Owing to its prototypical, 1D, Peierls type CDW and the s-wave, weak-coupling nature of its superconductivity, this irradiation study of Lu 5 Ir 4 Si 10 provides the basis to understand and extend such studies to the more complex cases of density waves and superconductivity coexistence in heavy fermions, Fe-based, or cuprates superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1980

Lu-Hf total-rock isochron for the eucrite meteorites

The isotope Lu-176 (2.6% of natural lutetium) decays by beta(-) to Hf-176, with a long half life. The first Lu-Hf isochron is presented. The eucrite meteorites, a suite of planetary igneous rocks of known age, 4,550 Myr, define a 10-point total-rock isochron with a slope of 0.0934 + or - 40, leading to a value of 3.53 + or - 0.14 x 10 to the 10th yr for the beta(-) decay half life of Lu-176. The isochron intercept of 0.27973 + or - 12 gives the initial Hf-176/Hf-177 for the inner solar system at the time of accretion.

Patchett, P. J.↗

NASA NTRS1981

Lu-Hf total-rock age for the Amitsoq gneisses, West Greenland

Lu-Hf total-rock data for the Amitsoq gneisses of West Greenland yield an age of 3.55 + or - 0.22 billion years, based on the decay constant for Lu-176 of 1.96 x 10 to the -11th/year, and an initial Hf-176/Hf-177 ratio of 0.280482 + or - 33. The result is in good agreement with Rb-Sr total-rock and U-Pb zircon ages. In spite of severe metamorphism of the area at 2.9 billion years, zircons from two of the samples have remained on the total-rock line, and define points close to the initial Hf ratio. The initial Hf-176/Hf-177 lies close to a chondritic Hf isotopic evolution curve from 4.55 billion years to present. This is consistent with the igneous precursors to the Amitsoq gneisses having been derived from the mantle at or shortly before 3.6 billion years. Anomalous relationships between Hf concentration and the Lu-176/Hf-177 ratio may suggest that trace element abundances in the Amitsoq gneisses are partly controlled by processes related to metamorphism.

Pettingill, H. S.↗

NASA NTRS1983

LU and Cholesky decomposition on an optical systolic array processor

Direct solutions of matrix-vector equations on an optical systolic array processor are considered. The solutions are discussed and a parallel algorithm for LU matrix decomposition that is very attractive for an optical realization is formulated. It is noted that when direct techniques are used, it is preferable to realize the matrix decomposition on an optical system and to utilize a digital processor for the solution of the simplified resultant matrix-vector problem. One method of realizing LU matrix decomposition on a new frequency-multiplexed optical systolic array matrix-matrix processor is described. A simple method for extending the process of LU decomposition to Cholesky decomposition on the optical processor is discussed.

Casasent, D.↗

NASA NTRS1984

Lu-Hf constraints on the evolution of lunar basalts

It is shown that a cumulate-remelting model best explains the recently acquired data on the Lu-Hf systematics of lunar mare basalts. The model is constructed using Lu and Hf concentration data and is strengthened by Hf isotopic evidence of Unruh et al. (1984). It is shown that the similarity in MgO/FeO ratios and Cr2O3 content in high-Ti and low-Ti basalts are not important constraints on lunar basalt petrogenesis. The model demonstrates that even the very low Ti or green glass samples are remelting products of a cumulate formed after at least 80-90 percent of the lunar magma ocean had solidified. In the model, all the mare basalts and green glasses were derived from 100-150 km depth in the lunar mantle. The Lu-Hf systematics of KREEP basalts clearly indicate that they would be the final residual liquid of the lunar magma ocean.

Fujimaki, H.↗

NASA NTRS1988

A diagonally inverted LU implicit multigrid scheme for the 3-D Navier-Stokes equations and a two equation model of turbulence

An LU implicit multigrid algorithm is developed to calculate 3-D compressible viscous flows. This scheme solves the full 3-D Reynolds-Averaged Navier-Stokes equation with a two-equation kappa-epsilon model of turbulence. The flow equations are integrated by an efficient, diagonally inverted, LU implicit multigrid scheme while the kappa-epsilon equations are solved, uncoupled from the flow equations, by a block LU implicit algorithm. The flow equations are solved within the framework of the multigrid method using a four-grid level W-cycle, while the kappa-epsilon equations are iterated only on the finest grid. This treatment of the Reynolds-Averaged Navier-Stokes equations proves to be an efficient method for calculating 3-D compressible viscous flows.

Yokota, Jeffrey W.↗

NASA NTRS1989

High speed corner and gap-seal computations using an LU-SGS scheme

The hybrid Lower-Upper Symmetric Gauss-Seidel (LU-SGS) algorithm was added to a widely used series of 2D/3D Euler/Navier-Stokes solvers and was demonstrated for a particular class of high-speed flows. A limited study was conducted to compare the hybrid LU-SGS for approximate Newton iteration and diagonalized Beam-Warming (DBW) schemes on a work and convergence history basis. The hybrid LU-SGS algorithm is more efficient and easier to implement than the DBW scheme originally present in the code for the cases considered. The code was validated for the hypersonic flow through two mutually perpendicular flat plates and then used to investigate the flow field in and around a simplified scramjet module gap seal configuration. Due to the similarities, the gap seal flow was compared to hypersonic corner flow at the same freestream conditions and Reynolds number.

Coirier, William J.↗

NASA NTRS1989

A diagonally inverted LU implicit multigrid scheme for the 3-D Navier-Stokes equations and a two equation model of turbulence

Yokota, Jeffrey W.↗

NASA NTRS1989

High speed corner and gap-seal computations using an LU-SGS scheme

Coirier, William J.↗

NASA NTRS1994

An analysis of supersonic flows with low-Reynolds number compressible two-equation turbulence models using LU finite volume implicit numerical techniques

A generalized flow solver using an implicit Lower-upper (LU) diagonal decomposition based numerical technique has been coupled with three low-Reynolds number kappa-epsilon models for analysis of problems with engineering applications. The feasibility of using the LU technique to obtain efficient solutions to supersonic problems using the kappa-epsilon model has been demonstrated. The flow solver is then used to explore limitations and convergence characteristics of several popular two equation turbulence models. Several changes to the LU solver have been made to improve the efficiency of turbulent flow predictions. In general, the low-Reynolds number kappa-epsilon models are easier to implement than the models with wall-functions, but require much finer near-wall grid to accurately resolve the physics. The three kappa-epsilon models use different approaches to characterize the near wall regions of the flow. Therefore, the limitations imposed by the near wall characteristics have been carefully resolved. The convergence characteristics of a particular model using a given numerical technique are also an important, but most often overlooked, aspect of turbulence model predictions. It is found that some convergence characteristics could be sacrificed for more accurate near-wall prediction. However, even this gain in accuracy is not sufficient to model the effects of an external pressure gradient imposed by a shock-wave/ boundary-layer interaction. Additional work on turbulence models, especially for compressibility, is required since the solutions obtained with base line turbulence are in only reasonable agreement with the experimental data for the viscous interaction problems.

Lee, J.↗

DOE OSTI2020

Materials Data on Lu(CrSi)2 by Materials Project

Lu(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 2.95 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Lu(SiNi)2 by Materials Project

Lu(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 3.01 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Lu(SiOs)2 by Materials Project

Lu(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded to eight equivalent Os+1.50- atoms to form distorted edge-sharing LuOs8 hexagonal bipyramids. All Lu–Os bond lengths are 3.16 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.39 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗