Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “derived lattice”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Efficient Cache use for Stencil Operations on Structured Discretization Grids

We derive tight bounds on the cache misses for evaluation of explicit stencil operators on structured grids. Our lower bound is based on the isoperimetrical property of the discrete octahedron. Our upper bound is based on a good surface to volume ratio of a parallelepiped spanned by a reduced basis of the interference lattice of a grid. Measurements show that our algorithm typically reduces the number of cache misses by a factor of three, relative to a compiler optimized code. We show that stencil calculations on grids whose interference lattice have a short vector feature abnormally high numbers of cache misses. We call such grids unfavorable and suggest to avoid these in computations by appropriate padding. By direct measurements on a MIPS R10000 processor we show a good correlation between abnormally high numbers of cache misses and unfavorable three-dimensional grids.

Frumkin, Michael↗
DOE OSTI2023

A prediction of the thermodynamic, thermophysical, and mechanical properties of CrTaO 4 from first principles

It is reported that the self-forming CrTaO 4 oxide scale can protect refractory high-entropy alloys from oxidation, superior to Cr 2 O 3 . In this paper, the phase stability, mechanical, and thermal properties of three polymorphous phases of CrTaO 4 are systematically investigated from first-principles density functional theory calculations. The mechanical properties predicted using the strain–energy methods indicated that all three phases are mechanically stable. The temperature dependence of elastic constants and polycrystalline moduli of three phases demonstrated the thermal softening as temperature increase. The Helmholtz-free energies as a function of volume and temperature are derived from phonon dispersions within the quasi-harmonic approximation at six strained volumes. The calculated apparent bulk coefficients of thermal expansion of these three phases are evaluated, the highest value approximately 13.4× 10 –6 K –1 within a temperature range of 500–2000 K for the rutile I4 1 md phase. The lattice thermal conductivity calculated by the Debye–Callaway model suggested that the rutile type I4 1 md phase has the lowest value of approximately 2.1 W/m/K at 1800 K. The other two phases, C2/m and P2/c, exhibit higher values due to relatively lower Grüneisen parameters and larger phonon velocities. The melting point of CrTaO 4 is predicted to be between 1975 and 2449 K using ab initio molecular dynamics simulations. Finally, this work provides a comprehensive theoretical understanding of the thermodynamic, mechanical, and thermal properties for the new material CrTaO 4 and serves as an example of a viable computational design strategy for improved oxidation resistance of refractory alloys at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spin–phonon interactions and magnetoelectric coupling in Co 4 B 2 O 9 ( B = Nb, Ta)

In order to explore the consequences of spin–orbit coupling on spin–phonon interactions in a set of chemically similar mixed metal oxides, we measured the infrared vibrational properties of Co 4 B 2 O 9 (B = Nb, Ta) as a function of temperature and compared our findings with lattice dynamics calculations and several different models of spin–phonon coupling. Frequency vs temperature trends for the Co 2+ shearing mode near 150 cm –1 reveal significant shifts across the magnetic ordering temperature that are especially large in relative terms. Bringing these results together and accounting for noncollinearity, we obtain spin–phonon coupling constants of –3.4 and –4.3 cm –1 for Co 4 Nb 2 O 9 and the Ta analog, respectively. Analysis reveals that these coupling constants are derived from interlayer (rather than intralayer) exchange interactions and that the interlayer interactions contain competing antiferromagnetic and ferromagnetic contributions. At the same time, beyond-Heisenberg terms are minimized due to fortuitous symmetry considerations, different from most other 4d- and 5d-containing oxides. Comparison with other contemporary oxides shows that spin–phonon coupling in this family of materials is among the strongest ever reported, suggesting an origin for magnetoelectric coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Renormalized classical theory of quantum magnets

Here, we derive a renormalized classical spin (RCS) theory for 𝑆 >1/2 quantum magnets by constraining a generalized classical theory that includes all multipolar fluctuations to a reduced CP 1 phase space of dipolar SU(2) coherent states. When the spin Hamiltonian $\hat{ℋ}$(𝑆) is linear in the spin operators $\hat{𝑺}$ 𝑗 for each lattice site 𝑗, the RCS Hamiltonian $\tilde{ℋ}$ cl coincides with the usual classical model ℋ cl = lim 𝑆→∞⁡ $\hat{ℋ}$(𝑆). In the presence of nonlinear terms, however, the RCS theory is more accurate than ℋ cl . For the many materials modeled by spin Hamiltonians with (nonlinear) single-ion anisotropy terms, the use of the RCS theory is essential to accurately model phase diagrams and to extract the correct Hamiltonian parameters from neutron-scattering data.

magnetic anisotropy↗
NASA NTRS1979

A program to compute three-dimensional subsonic unsteady aerodynamic characteristics using the doublet lattice method, L216 (DUBFLEX). Volume 2: Supplemental system design and maintenance document

The information necessary for execution of the digital computer program L216 on the CDC 6600 is described. L216 characteristics are based on the doublet lattice method. Arbitrary aerodynamic configurations may be represented with combinations of nonplanar lifting surfaces composed of finite constant pressure panel elements, and axially summetric slender bodies composed of constant pressure line elements. Program input consists of configuration geometry, aerodynamic parameters, and modal data; output includes element geometry, pressure difference distributions, integrated aerodynamic coefficients, stability derivatives, generalized aerodynamic forces, and aerodynamic influence coefficient matrices. Optionally, modal data may be input on magnetic field (tape or disk), and certain geometric and aerodynamic output may be saved for subsequent use.

Harrison, B. A.↗
NASA NTRS1990

Application of the embedded atom method to Pb and Be

We have derived the embedding energy functional and two-body potential of the embedded atom method using decreasing exponentials for both the electron density and the two body potential. The embedding function was obtained from the equation of state given by Rose et al. (1984). Because of the form of the embedding function, the equilibrium lattice constant, cohesive energy, and bulk modulus are automatically satisfied. The two parameters phi(e) and gamma of the two-body potential were determined by fitting to shear modulus and the single vacancy formation energy. Contributions of up to the third nearest neighbors were included in the evaluation of the charge density rho and the two-body potential phi. The stability and anisotropy of each structure were estimated and compared with the available experimental data.

Karimi, M.↗
DOE OSTI2025

(SPT-)LSM theorems from projective non-invertible symmetries

Projective symmetries are ubiquitous in quantum lattice models and can be leveraged to constrain their phase diagram and entanglement structure. In this paper, we investigate the consequences of projective algebras formed by non-invertible symmetries and lattice translations in a generalized 1+1 1 + 1 D quantum XY model based on group-valued qudits. This model is specified by a finite group G G and enjoys a projective \mathsf{Rep}(G)× Z(G) 𝖱 𝖾 𝗉 ( G ) × Z ( G ) and translation symmetry, where symmetry operators obey a projective algebra in the presence of symmetry defects. For invertible symmetries, such projective algebras imply Lieb-Schultz-Mattis (LSM) anomalies. However, this is not generally true for non-invertible symmetries, and we derive a condition on G G for the existence of an LSM anomaly. When this condition is not met, we prove an SPT-LSM theorem: any unique and gapped ground state is necessarily a non-invertible weak symmetry protected topological (SPT) state with non-trivial entanglement, for which we construct an example fixed-point Hamiltonian. The projectivity also affects the dual symmetries after gauging \mathsf{Rep}(G)× Z(G) 𝖱 𝖾 𝗉 ( G ) × Z ( G ) sub-symmetries, giving rise to non-Abelian and non-invertible dipole symmetries, as well as non-invertible translations. We complement our analysis with the SymTFT, where the projectivity causes it to be a topological order non-trivially enriched by translations. Throughout the paper, we develop techniques for gauging \mathsf{Rep}(G) 𝖱 𝖾 𝗉 ( G ) symmetry and inserting its symmetry defects on the lattice, which are applicable to other non-invertible symmetries.

Pace, Salvatore D. (ORCID:0000000306093335)↗
DOE OSTI2021

Microemulsions in the driven Widom-Rowlinson lattice gas

An investigation of the two-dimensional Widom-Rowlinson lattice gas under an applied drive uncovered a remarkable nonequilibrium steady state in which uniform stripes (reminiscent of an equilibrium lamellar phase) form perpendicular to the drive direction [R. Dickman and R. K. P. Zia, Phys. Rev. E 97, 062126 (2018)]. Here we study this model at low particle densities in two and three dimensions, where we find a disordered phase with a characteristic length scale (a “microemulsion”) along the drive direction. Further we develop a continuum theory of this disordered phase to derive a coarse-grained field-theoretic action for the nonequilibrium dynamics. The action has the form of two coupled driven diffusive systems with different characteristic velocities, generated by an interplay between the particle repulsion and the drive. We then show how fluctuation corrections in the field theory may generate the characteristic features of the microemulsion phase, including a peak in the static structure factor corresponding to the characteristic length scale. This work lays the foundation for understanding the stripe phenomenon more generally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Application of Dislocation Theory to Minimize Defects in Artificial Solids Built with Nanocrystal Building Blocks

Conspectus. Oriented atomic attachment of colloidal inorganic nanocrystals represents a powerful synthetic method for preparing complex inorganic superstructures. Examples include fusion of nanocrystals into dimer and superlattice structures. If the attachment were perfect throughout, then the resulting materials would have single crystal-like alignment of the individual nanocrystals' atomic lattices. While individual colloidal nanocrystals typically are free of many defects, there are a multitude of pathways that can generate defects upon nanocrystal attachment. These attachment generated defects are typically undesirable, and thus developing strategies to favor defect-free attachment or heal defective interfaces are essential. There may also be some cases where attachment-derived defects are desirable. In this Account, we summarize our current understanding of how these defects arise, in order to offer guidance to those who are designing nanocrystal derived solids. The small size of inorganic nanocrystals means short diffusion lengths to the surface, which favor the formation of nanocrystal building blocks with pristine atomic structures. Upon attachment, however, there are numerous pathways that can lead to atomic scale defects, and bulk crystal dislocation theory provides an invaluable guide to understanding these phenomena. As an example, an atomic step edge can be incorporated into the interface leading to an extra half-plane of atoms, known as an edge dislocation. These dislocations can be well described by the Burgers vector description of dislocations, which geometrically identifies planes in which a dislocation can move. Our in situ measurements have verified that bulk dislocation theory predictions for 1D defects hold true at few-nanometer length scales in PbTe and CdSe nanocrystal interfaces. Ultimately, the applicability of dislocation theory to nanocrystal attachment enables the predictive design of attachment to prevent or facilitate healing of defects upon nanocrystal attachment. We applied similar logic to understand formation of planar (2D) defects such as stacking faults upon nanocrystal attachment. Again concepts from bulk crystal defect crystallography can identify attachment pathways that can prevent or deterministically form planar defects upon nanocrystal attachment. The concepts we discuss work well for identifying favorable attachment geometries for nanocrystal pairs ; however it is currently unclear how to translate these ideas to near-simultaneous multiparticle attachment. Geometric frustration, which prevents nanocrystal rotation, and yet-to-be considered defect generation pathways unique to multiparticle attachment complicate defect-free superlattice attachment. New imaging methods now allow for the direct observation of local attachment trajectories and may enable improved understanding of such multiparticle phenomena. With further refinement, a unified framework for understanding and ultimately eliminating structural defects in fused nanocrystal superstructures may well be achievable in coming years.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Pt Atomic Single-Layer Catalyst Embedded in Defect-Enriched Ceria for Efficient CO Oxidation

The local coordination structure of metal sites essentially determines the performance of supported metal catalysts. Here, using a surface defect enrichment strategy, we successfully fabricated Pt atomic single-layer (Pt ASL ) structures with 100% metal dispersion and precisely controlled local coordination environment (embedded vs adsorbed) derived from Pt single-atoms (Pt 1 ) on ceria-alumina supports. The local coordination environment of Pt 1 not only governs its catalytic activity but also determines the Pt 1 structure evolution upon reduction activation. For CO oxidation, the highest turnover frequency can be achieved on the embedded Pt ASL in the CeO 2 lattice, which is 3.5 times of that on the adsorbed Pt ASL on the CeO 2 surface and 10–70 times of that on Pt1. The favorable CO adsorption on embedded Pt ASL and improved activation/reactivity of lattice oxygen within CeO 2 effectively facilitate the CO oxidation. This work provides new insights for the precise control of the local coordination structure of active metal sites for achieving 100% atomic utilization efficiency and optimal intrinsic catalytic activity for targeted reactions simultaneously.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Resummation for lattice QCD calculation of generalized parton distributions at nonzero skewness

Large-momentum effective theory (LaMET) provides an approach to directly calculate the x-dependence of generalized parton distributions (GPDs) on a Euclidean lattice through power expansion and a perturbative matching. When a parton’s momentum becomes soft, the corresponding logarithms in the matching kernel become non-negligible at higher orders of perturbation theory, which requires a resummation. But the resummation for the off-forward matrix elements at nonzero skewness ξ is difficult due to their multi-scale nature. In this work, we demonstrate that these logarithms are important only in the threshold limit, and derive the threshold factorization formula for the quasi-GPDs in LaMET. We then propose an approach to resum all the large logarithms based on the threshold factorization, which is implemented on a GPD model. We demonstrate that the LaMET prediction is reliable for [−1 + x 0 , −ξ − x 0 ] ∪ [−ξ + x 0 , ξ − x 0 ] ∪ [ξ + x 0 , 1 − x 0 ], where x 0 is a cutoff depending on hard parton momenta. Through our numerical tests with the GPD model, we demonstrate that our method is self-consistent and that the inverse matching does not spread the nonperturbative effects or power corrections to the perturbatively calculable regions.

hadronic spectroscopy↗
DOE OSTI2025

Strategies to search for two-dimensional materials with long spin qubit coherence time

Two-dimensional (2D) materials that can host qubits with long spin coherence time (T 2 ) have the distinct advantage of integrating easily with existing microelectronic and photonic platforms, making them attractive for designing novel quantum devices with enhanced performance. However, the relative lack of 2D materials as spin qubit hosts, as well as appropriate substrates that can help maintain long T 2 , necessitates a strategy to search for candidates with robust spin coherence. Here, we develop a high-throughput computational workflow to predict the nuclear spin bath-driven qubit decoherence and T 2 in 2D materials and heterostructures. We initially screen 1172 2D materials and find 189 monolayers with T 2 > 1 ms, higher than that of naturally-abundant diamond. We then construct 1554 lattice-commensurate heterostructures between high-T 2 2D materials and select 3D substrates, and we find that T 2 is generally lower in a heterostructure than in the bare 2D host material; however, low-noise substrates (such as CeO 2 and CaO) can help maintain high T 2 . To further accelerate the material screening effort, we derive analytical models that enable rapid predictions of T 2 for 2D materials and heterostructures. The models offer a simple, yet quantitative, way to determine the relative contributions to decoherence from the nuclear spin baths of the 2D host and substrate in a heterostructural system. By developing a high-throughput workflow and analytical models, we expand the genome of 2D materials and their spin coherence times for the development of spin qubit platforms.

Toriyama, Michael Y. [Argonne National Laboratory ↗
DOE OSTI2022

Designing linear lattices for round beam in electron storage rings using the solution by linear matrices analysis

For some synchrotron light source beamline applications, a round beam is preferable to a flat one. A conventional method of obtaining round beam in an electron storage ring is to shift its tune close to a linear difference resonance. The linearly coupled beam dynamics is analyzed with perturbation theories, which have certain limitations. In this paper, we adopt the Solution by LInear Matrices (SLIM) analysis to calculate exact beam sizes to design round beam lattices. The SLIM analysis can deal with a generally linearly coupled accelerator lattice. The effects of various coupling sources on beam emittances and sizes can be studied within a self-consistent frame. Both the on- and off-resonance schemes to obtain round beams are explained with examples. The SLIM formalism for two widely used magnet models: combined-function bending magnets, and planar wigglers and undulators, is also derived.

43 PARTICLE ACCELERATORS↗
NASA NTRS1979

Analysis of beam-like lattice trusses

A simple procedure is presented for predicting the thermoelastic and free vibration responses of large repetitive beam-like trusses. The procedure is based on replacing the original lattice structure by an equivalent continuum beam model and obtaining closed-form (exact) solutions for the beam model. The equivalent beam model accounts for warping and shear deformation in the plane of the cross-section and is characterized by its thermoelastic strain and kinetic energies, from which the equations of motion and constitutive relations can be derived. The high accuracy of the results obtained by the proposed approach is demonstrated by means of numerical examples.

Noor, K.↗
NASA NTRS2010

A Geometric Approach to Modeling Microstructurally Small Fatigue Crack Formation: Simulation and Prediction of Crack Nucleation in AA 7075-T651 - 2

The objective of this paper is to develop further a framework for computationally modeling microstructurally small fatigue crack growth in AA 7075-T651 [1]. The focus is on the nucleation event, when a crack extends from within a second-phase particle into a surrounding grain, since this has been observed to be an initiating mechanism for fatigue crack growth in this alloy. It is hypothesized that nucleation can be predicted by computing a non-local nucleation metric near the crack front. The hypothesis is tested by employing a combination of experimentation and nite element modeling in which various slip-based and energy-based nucleation metrics are tested for validity, where each metric is derived from a continuum crystal plasticity formulation. To investigate each metric, a non-local procedure is developed for the calculation of nucleation metrics in the neighborhood of a crack front. Initially, an idealized baseline model consisting of a single grain containing a semi-ellipsoidal surface particle is studied to investigate the dependence of each nucleation metric on lattice orientation, number of load cycles, and non-local regularization method. This is followed by a comparison of experimental observations and computational results for microstructural models constructed by replicating the observed microstructural geometry near second-phase particles in fatigue specimens. It is found that orientation strongly influences the direction of slip localization and, as a result, in uences the nucleation mechanism. Also, the baseline models, replication models, and past experimental observation consistently suggest that a set of particular grain orientations is most likely to nucleate fatigue cracks. It is found that a continuum crystal plasticity model and a non-local nucleation metric can be used to predict the nucleation event in AA 7075-T651. However, nucleation metric threshold values that correspond to various nucleation governing mechanisms must be calibrated.

Hochhalter, Jake D.↗
DOE OSTI2024

Deconvoluting XPS Spectra of La-Containing Perovskites from First-Principles

Perovskite-based oxides are used in electrochemical CO 2 and H 2 O reduction in electrochemical cells due to their compositional versatility, redox properties and stability. However limited knowledge exists on the mechanisms driving these processes. Toward this understanding, herein we probe the core level binding energy shifts of water-derived adspecies (H, O, OH, H 2 O) as well as the adsorption of CO 2 on LaCoO 3 and LaNiO 3 and we correlate the simulated peaks with experimental Temperature Programmed X-ray Photoelectron Spectroscopy (TPXPS) results. We find the strong adsorption of such chemical species can affect the antiferromagnetic ordering of LaNiO 3 . The adsorption of such adspecies is further quantified through Bader and differential charge analyses. We find the higher O 1s core level binding energy peak for both LaCoO 3 and LaNiO 3 corresponds to adsorption of water-related species and CO 2 , while the lower energy peak is due to lattice oxygen. We further correlate these DFT-based core level O 1s binding energies with the TPXPS measurements to quantify the decrease of the O 1s contribution due to desorption of adsorbates and the apparent increase of the lattice oxygen (both bulk and surface) with temperature. Finally, we quantify the influence of adsorbates on the La 4d, Co 2p and the Ni 3p core level binding energy shifts. This work demonstrates how theoretically generated XPS data can be utilized to predict species-specific binding energy shifts to assist in the deconvolution of the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A method for convex black-box integer global optimization

Here we study the problem of minimizing a convex function on a nonempty, finite subset of the integer lattice when the function cannot be evaluated at noninteger points. We propose a new underestimator that does not require access to (sub)gradients of the objective; such information is unavailable when the objective is a blackbox function. Rather, our underestimator uses secant linear functions that interpolate the objective function at previously evaluated points. These linear mappings are shown to underestimate the objective in disconnected portions of the domain. Therefore, the union of these conditional cuts provides a nonconvex underestimator of the objective. We propose an algorithm that alternates between updating the underestimator and evaluating the objective function. We prove that the algorithm converges to a global minimum of the objective function on the feasible set. We present two approaches for representing the underestimator and compare their computational effectiveness. We also compare implementations of our algorithm with existing methods for minimizing functions on a subset of the integer lattice. We discuss the difficulty of this problem class and provide insights into why a computational proof of optimality is challenging even for moderate problem sizes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Building Durable Multimetallic Electrocatalysts from Intermetallic Seeds

When combined with earth-abundant metals, Pt-based alloy nanoparticles (NPs) can be cost-effective electrocatalysts. However, these NPs can experience leaching of non-noble-metal components under harsh electrocatalytic conditions. In this work, the Skrabalak group has demonstrated a novel NP construct in which Pt-based random alloy surfaces are stabilized against non-noble-metal leaching by their deposition onto intermetallic seeds. These core@shell NPs are highly durable electrocatalysts, with the ability to tune catalytic performance by the core@shell architecture, surface alloy composition, and NP shape. This versatility was demonstrated in a model system in which random alloy (ra-) PtM surfaces were deposited onto ordered intermetallic (i-) PdCu seeds using seed-mediated co-reduction (SMCR). In the initial demonstration, ra-PtCu shells were deposited on i-PdCu seeds, with these core@shell NPs exhibiting higher specific and mass activities for the oxygen reduction reaction (ORR) when compared to similarly sized ra-PtCu NPs. These NPs also showed outstanding durability, maintaining ~85% in specific activity after 5000 cycles. Characterization of the NPs after use revealed minimal loss of Cu. The activity enhancement was attributed to the strained surface that arises from the lattice mismatch between the intermetallic core and random alloy surface. The outstanding durability was attributed to the ordered structure of the intermetallic core. The origin of this durability enhancement was investigated by classical molecular dynamics simulations, where Pt atoms were found to have a lower potential energy when deposited on an intermetallic core than when deposited on a random alloy core. Also, ordering of Cu atoms at the core@shell interface appears to enhance the overall binding between the core and the shell materials. Inspired by this initial demonstration, SMCR has been used to achieve shells of different random alloy compositions, PtM (M = Ni, Co, Cu, or Fe). This advance is significant because ligand effects vary as a function of PtM identity and Pt/M ratio. These features also influence the degree of surface strain imparted from the lattice mismatch between the core and shell materials. Like the initial demonstration, standout features of these core@shell NPs were high durability and resistance to non-noble metal leaching. Moving forward, efforts have been directed toward integrating shape-control to this core@shell NP construct. This integration is motivated by the shape-dependent catalytic performance of NPs derived from the selective expression of specific facets. Considering the initial i-PdCu@ra-PtCu system, NPs with a cubic shape have been achieved by judicious selection of capping ligands during SMCR. Evaluation of these NPs as catalysts for the electrooxidation of formic acid found that the nanocubic shape enhances catalytic performance compared to similar core@shell NPs with a spherical morphology. We envision that SMCR can be applied to other NP systems to achieve highly durable catalysts as the syntheses of monodisperse and shape-controlled intermetallic seeds are advanced. This Account highlights the role of intermetallic cores in providing more durable electrocatalysts. More broadly, the versatility of SMCR is highlighted as a route to integrate architecture, alloy surfaces, and shape within one NP system, and how this achievement is inspiring new high-performance and robust catalysts is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗