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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Mass-deformed T N as a linear quiver

The $T_N$ theory is a non-Lagrangian theory with SU(N) flavor symmetry. We argue that when mass terms are given so that two of SU(N)'s are both broken to SU(N-1) x U(1), it becomes $T_{N-1}$ theory coupled to an SU(N-1) vector multiplet together with N fundamentals. This implies that when two of SU(N)'s are both broken to U(1)$^{N-1}$, the theory becomes a linear quiver. We perform various checks of this statement, by using the 5d partition function, the structure of the coupling constants, the Higgs branch, and the Seiberg-Witten curve. We also study the case with more general punctures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

“Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers

In the simplest picture, a “self-trapped” polaron forms when an excess electron or hole deforms a crystal lattice, creating a potential well with bound states. Properties of self-trapped polarons in methylammonium lead iodide perovskite (MAPbI 3 ), which is widely used as solar cell absorber, are of great interest, and are a subject of ongoing investigations and debates concerning the existence of large polarons with the co-presence of metastable self-trapping. Herein, we employ a self-interaction-free density functional theory method to investigate the stability of small polarons in tetragonal MAPbI 3 phase. The electron small polaron is found to be unstable, while the hole small polaron is found to be metastable at realistic operation temperatures of solar cells. Further, the hole polaron is found to have a hole band close to the conduction band, which in conjunction with its metastability suggests that small polarons will have an appreciable effect on charge-carrier recombinations in MAPbI 3 . Further, in this study, we posit that the existence of the metastable polarons in addition to the large polarons may explain the experimentally observed non-monotonic temperature dependence of bimolecular charge-carrier recombination rate in tetragonal MAPbI 3 phase.

14 SOLAR ENERGY↗
DOE OSTI2013

Management of Respiration-Induced Motion With 4-Dimensional Computed Tomography (4DCT) for Pancreas Irradiation

Purpose: The purposes of this study were to quantify respiration-induced organ motions for pancreatic cancer patients and to explore strategies to account for these motions. Methods and Materials: Both 3-dimensional computed tomography (3DCT) and 4-dimensional computed tomography (4DCT) scans were acquired sequentially for 15 pancreatic cancer patients, including 10 randomly selected patients and 5 patients selected from a subgroup of patients with large tumor respiratory motions. 3DCTs were fused with 2 sets of 4DCT data at the end of exhale phase (50%) and the end of inhale phase (0%). The target was delineated on the 50% and 0% phase CT sets, and the organs at risk were drawn on the 3DCT. These contours were populated to the CT sets at other respiratory phases based on deformable image registration. Internal target volumes (ITV) were generated by tracing the target contours of all phases (ITV{sub 10}), 3 phases of 0%, 20% and 50% (ITV{sub 3}), and 2 phases of 0% and 50% (ITV{sub 2}). ITVs generated from phase images were compared using percentage of volume overlap, Dice coefficient, geometric centers, and average surface distance. Results: Volume variations of pancreas, kidneys, and liver as a function of respiratory phases were small (<5%) during respiration. For the 10 randomly selected patients, peak-to-peak amplitudes of liver, left kidney, right kidney, and the target along the superior-inferior (SI) direction were 7.9 ± 3.2 mm, 7.1 ± 3.1 mm, 5.7 ± 3.2 mm, and 5.9 ± 2.8 mm, respectively. The percentage of volume overlap and Dice coefficient were 92% ± 1% and 96% ± 1% between ITV{sub 10} and ITV{sub 2} and 96% ± 1% and 98% ± 1% between ITV{sub 10} and ITV{sub 3}, respectively. The percentage of volume overlap between ITV{sub 10} and ITV{sub 3} was 93.6 ± 1.1 for patients with tumor motion >8 mm. Conclusions: Appropriate motion management strategies are proposed for radiation treatment planning of pancreatic tumors based on magnitudes of tumor respiratory motions.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Deformation and fracture characteristics of Al6092/SiC/17.5p metal matrix composite sheets due to heat treatments

Highlights: • Al{sub 2}Cu, Al{sub 4}Cu{sub 2}Mg{sub 8}Si{sub 7} and MgAl{sub 2} precipitations are formed between Al-matrix and SiC particle interface after T6-treatement • O-condition annealing decrease Al{sub 2}Cu intermetallic compound and increase elongation to fracture • 6092Al/SiCp composite at O-condition annealing is more sensitive to strain rate than the one heat treated by T6-treatment • Dimple density in the fracture surface of Al/SiCp composite varies as a function of heat treatment and strain rate - Abstract: In metal matrix composite (MMC) materials, the reaction between the metal matrix and reinforcement particles could change the composition of the matrix and the interface and lead to interfacial compounds. These intermetallic compounds may have either a deleterious effect to the mechanical properties or beneficial effect in enhancing the toughness and ductility of the composite. An aluminium 6092 alloy with 17.5% volume fraction silicon carbide (SiC) particles sheet manufactured by means of powder metallurgical method, heat treated to T6 condition, is used to obtain a fundamental understanding of the heat treatment effect on the fracture mechanism, the microstructural changes and the interface between the Al-matrix and SiC particles. Changes in the microstructure of the Al/SiCp and the topography of the fracture are investigated using scanning electron microscopy (SEM) coupled with energy dispersive X-ray spectroscopy (EDS) and transmission electron microscopy (TEM) to characterize the precipitate and intermetallic compounds formed at the Al/Sic interface. X-ray diffraction (XRD) is utilized to characterize the phase formation and to give confidence in the results of TEM and EDS. Tensile tests with different strain rates (8 × 10{sup −5}, 8 × 10{sup −4}, 8 × 10{sup −3}, 8 × 10{sup −2} and 0.16 s{sup −1}) were carried out to study the toughness and to find a correlation between the strain rate and heat treatment. Under T6 condition, the results show that the mechanical property of this MMC is less ductile due to the formation of precipitations as a result of either the interaction between the Al and SiCp or from hardening precipitation treatment, e.g. Al{sub 2}Cu, Al{sub 4}Cu{sub 2}Mg{sub 8}Si{sub 7} and MgAl{sub 2}. O-condition annealing can reduce the detrimental effect of the intermetallic compounds in the interface region and improve the toughness and ductility of the material by decreasing the intermetallic compound (Al{sub 2}Cu). However, the Al/SiC sheet treated with O-condition annealing is more sensitive to the strain rate than the one treated with T6.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structure and dynamics of shear bands in amorphous–crystalline nanolaminates

In this paper, the velocities of shear bands in amorphous CuZr/crystalline Cu nanolaminates were quantified as a function of strain rate and crystalline volume fraction. A rate-dependent transition in flow response was found in a 100 nm CuZr/10 nm Cu nanolaminates. When increasing the Cu layer thickness from 10 nm to 100 nm, the instantaneous velocity of the shear band in these nanolaminates decreases from 11.2 μm/s to <~500 nm/s. Finally, atom probe tomography and transmission election microcopy observation revealed that in post-deformed pillars both grain rotation in the crystalline portion and non-diffusive crystallization in the amorphous layer affect the viscosity of shear bands.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Linking structural and rheological memory in disordered soft materials

Linking the macroscopic flow properties and nanoscopic structure is a fundamental challenge to understanding, predicting, and designing disordered soft materials. Under small stresses, these materials are soft solids, while larger loads can lead to yielding and the acquisition of plastic strain, which adds complexity to the task. In this work, we connect the transient structure and rheological memory of a colloidal gel under cyclic shearing across a range of amplitudes via a generalized memory function using rheo-X-ray photon correlation spectroscopy (rheo-XPCS). Our rheo-XPCS data show that the nanometer scale aggregate-level structure recorrelates whenever the change in recoverable strain over some interval is zero. The macroscopic recoverable strain is therefore a measure of the nano-scale structural memory. We further show that yielding in disordered colloidal materials is strongly heterogeneous and that memories of prior deformation can exist even after the material has been subjected to flow.

Kamani, Krutarth M. [Univ. of Illinois at Urbana-C↗
DOE OSTI2025

Nanoscale modulation of flat bands via controllable charge density wave defects in 4⁢𝐻⁡𝑏−Ta⁢S 2

Electron correlation is a main driver of exotic quantum phases and their interplay. The 4H b-TaS 2 system, possessing an intrinsic heterostructure of 1T- and 1H -TaS 2 monolayers, offers a unique opportunity to control electron correlation by distorting the atomic lattice or tuning interlayer coupling. Here, we investigated intrinsically deformed charge-density waves (CDWs) in the 1T layer of 4H b-TaS 2 to elucidate and control their effects on flat bands using scanning tunneling microscopy and spectroscopy (STM/S) combined with first-principles calculations. We identified two types of CDW defects: Type 1 has structural distortion and locally suppressed flat bands, while Type 2 features an increased flat band filling factor of intact CDW structure. Density functional theory calculations indicate that a sulfur vacancy in the 1T layer distorts the CDW structure and gives rise to a Type 1, whereas a sulfur vacancy in the 1H layer reduces the interlayer charge transfer and leads to a Type 2. Furthermore, we demonstrated creating and erasing individual CDW defects via STM manipulation. Here, our findings provide a pathway to not only tune flat bands but also selectively manipulate the interaction between CDW, the atomic lattice, and interlayer coupling in strongly correlated systems with atomic precision.

Charge density waves↗
DOE OSTI2016

MORPHOLOGICAL PROPERTIES OF Lyα EMITTERS AT REDSHIFT 4.86 IN THE COSMOS FIELD: CLUMPY STAR FORMATION OR MERGER?

We investigate morphological properties of 61 Lyα emitters (LAEs) at z = 4.86 identified in the COSMOS field, based on Hubble Space Telescope Advanced Camera for Surveys (ACS) imaging data in the F814W band. Out of the 61 LAEs, we find the ACS counterparts for 54 LAEs. Eight LAEs show double-component structures with a mean projected separation of 0.″63 (∼4.0 kpc at z = 4.86). Considering the faintness of these ACS sources, we carefully evaluate their morphological properties, that is, size and ellipticity. While some of them are compact and indistinguishable from the point-spread function (PSF) half-light radius of 0.″07 (∼0.45 kpc), the others are clearly larger than the PSF size and spatially extended up to 0.″3 (∼1.9 kpc). We find that the ACS sources show a positive correlation between ellipticity and size and that the ACS sources with large size and round shape are absent. Our Monte Carlo simulation suggests that the correlation can be explained by (1) the deformation effects via PSF broadening and shot noise or (2) the source blending in which two or more sources with small separation are blended in our ACS image and detected as a single elongated source. Therefore, the 46 single-component LAEs could contain the sources that consist of double (or multiple) components with small spatial separation (i.e., ≲0.″3 or 1.9 kpc). Further observation with high angular resolution at longer wavelengths (e.g., rest-frame wavelengths of ≳4000 Å) is inevitable to decipher which interpretation is adequate for our LAE sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A mixed, unified forward/inverse framework for earthquake problems: fault implementation and coseismic slip estimate

SUMMARY We introduce a new finite-element (FE) based computational framework to solve forward and inverse elastic deformation problems for earthquake faulting via the adjoint method. Based on two advanced computational libraries, FEniCS and hIPPYlib for the forward and inverse problems, respectively, this framework is flexible, transparent and easily extensible. We represent a fault discontinuity through a mixed FE elasticity formulation, which approximates the stress with higher order accuracy and exposes the prescribed slip explicitly in the variational form without using conventional split node and decomposition discrete approaches. This also allows the first order optimality condition, that is the vanishing of the gradient, to be expressed in continuous form, which leads to consistent discretizations of all field variables, including the slip. We show comparisons with the standard, pure displacement formulation and a model containing an in-plane mode II crack, whose slip is prescribed via the split node technique. We demonstrate the potential of this new computational framework by performing a linear coseismic slip inversion through adjoint-based optimization methods, without requiring computation of elastic Green’s functions. Specifically, we consider a penalized least squares formulation, which in a Bayesian setting—under the assumption of Gaussian noise and prior—reflects the negative log of the posterior distribution. The comparison of the inversion results with a standard, linear inverse theory approach based on Okada’s solutions shows analogous results. Preliminary uncertainties are estimated via eigenvalue analysis of the Hessian of the penalized least squares objective function. Our implementation is fully open-source and Jupyter notebooks to reproduce our results are provided. The extension to a fully Bayesian framework for detailed uncertainty quantification and non-linear inversions, including for heterogeneous media earthquake problems, will be analysed in a forthcoming paper.

58 GEOSCIENCES↗
DOE OSTI2022

Three-dimensional Skyrme Hartree-Fock-Bogoliubov solver in coordinate-space representation

The coordinate-space representation of the Hartree-Fock-Bogoliubov theory is the method of choice to study weakly bound nuclei whose properties are affected by the quasiparticle continuum space. To describe such systems, we developed a three-dimensional Skyrme-Hartree-Fock-Bogoliubov solver HFBFFT based on the existing, highly optimized and parallelized Skyrme-Hartree-Fock code Sky3D. The code does not impose any self-consistent spatial symmetries such as mirror inversions or parity. The underlying equations are solved in HFBFFT directly in the canonical basis using the fast Fourier transform. To remedy the problems with pairing collapse, we implemented the soft energy cutoff and pairing annealing. The convergence of HFB solutions was improved by a sub-iteration method. The Hermiticity violation of differential operators brought by Fourier-transform-based differentiation has also been solved. Furthermore, the accuracy and performance of HFBFFT were tested by benchmarking it against other HFB codes, both spherical and deformed, for a set of nuclei, both well-bound and weakly-bound.

3D coordinate-space representation↗
DOE OSTI2023

A computational study of how surfaces affect slip family activity

Plastic deformation behavior is most conveniently assessed by characterization on a surface, but whether such observations are representative of bulk properties is uncertain. Motivated by reported inconsistencies in slip resistance probed at different depths, we investigated (i) whether the average slip family activity is affected by the presence of a surface and (ii) how the kinematic nature of available slip families influences a potential surface effect. The slip family activity as a function of distance from the surface was extracted from full-field crystal plasticity simulations of random polycrystalline hexagonal close-packed (HCP) and body-centered cubic (BCC) metals as examples of mixed in contrast to universally-high numbers of slip systems per family. Under certain conditions, a deviation from bulk slip activity is observed up to about two grains from the surface. For the easiest (least slip-resistant) family, a surface effect of decreasing activity with depth emerges if the number of slip systems falls below about six. For harder families, slip activity always increases with depth. Furthermore, these phenomena are explained on the basis of varying constraints with depth in connection with the kinematic properties of slip families in the material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites

Ternary ABX 3 perovskites made of corner-sharing BX 6 octahedra have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups—halides and oxides—has not been fully developed. Indeed, unlike the case in simpler compounds having a single, robust repeated motif (“monomorphous”), certain cubic perovskites can manifest a non-thermal (= intrinsic) distribution of local motifs (“polymorphous networks”). Such static deformations can include positional degrees of freedom (e.g., atomic displacements and octahedral tilting) or magnetic moment degrees of freedom in paramagnets. Unlike thermal motion, such static distortions do not time-average to zero, being an expression of the intrinsic symmetry breaking preference of the chemical bonding. Here, the present study compares electronic structure features of oxide and halide perovskites starting from the static polymorphous distribution of motifs described by Density Functional Theory (DFT) minimization of the internal energy, continuing to finite temperature thermal disorder modeled via finite temperature DFT molecular dynamics. We find that (i) different oxide vs. halide ABX 3 compounds adopt different energy-lowering symmetry-breaking modes. The calculated pair distribution function (PDF) of SrTiO 3 from the first-principles agrees with recently measured PDF. (ii) In both oxides and halides, such static distortions lead to band gap blueshifts with respect to undistorted cubic Pm-3m structure. (iii) For oxide perovskites, high-temperature molecular dynamics simulations initiated from the statically distorted polymorphous structures reveal that the thermally-induced distortions can lead to a band gap redshift. (iv) In contrast, for cubic halide perovskite CsPbI 3 , both the intrinsic distortions and the thermal distortions contribute in tandem to band gap blueshift, the former, intrinsic effect being dominant. (v) In the oxide SrTiO 3 and CaTiO 3 (but not in halide) perovskites, octahedral tilting leads to the emergence of a distinct Γ–Γ direct band gap component as a secondary valley minimum to the well-known indirect R–Γ gap. Understanding such intrinsic vs. thermal effects on oxide vs. halide perovskites holds the potential for designing target electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Amorphous Oxyhalide Matters for Achieving Lithium Superionic Conduction

The recently surged halide-based solid electrolytes (SEs) are great candidates for high-performance all-solid-state batteries (ASSBs), due to their decent ionic conductivity, wide electrochemical stability window, and good compatibility with high-voltage oxide cathodes. In contrast to the crystalline phases in halide SEs, amorphous components are rarely understood but play an important role in Li-ion conduction. Here, we reveal that the presence of amorphous component is common in halide-based SEs that are prepared via mechanochemical method. The fast Li-ion migration is found to be associated with the local chemistry of the amorphous proportion. Taking Zr-based halide SEs as an example, the amorphization process can be regulated by incorporating O, resulting in the formation of corner-sharing Zr–O/Cl polyhedrons. This structural configuration has been confirmed through X-ray absorption spectroscopy, pair distribution function analyses, and Reverse Monte Carlo modeling. The unique structure significantly reduces the energy barriers for Li-ion transport. As a result, an enhanced ionic conductivity of (1.35 ± 0.07) × 10 –3 S cm –1 at 25 °C can be achieved for amorphous Li 3 ZrCl 4 O 1.5 . In addition to the improved ionic conductivity, amorphization of Zr-based halide SEs via incorporation of O leads to good mechanical deformability and promising electrochemical performance. In conclusion, these findings provide deep insights into the rational design of desirable halide SEs for high-performance ASSBs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Edge effects on band gap energy in bilayer 2H-MoS{sub 2} under uniaxial strain

The potential of ultrathin MoS{sub 2} nanostructures for applications in electronic and optoelectronic devices requires a fundamental understanding in their electronic structure as a function of strain. Previous experimental and theoretical studies assume that an identical strain and/or stress state is always maintained in the top and bottom layers of a bilayer MoS{sub 2} film. In this study, a bilayer MoS{sub 2} supercell is constructed differently from the prototypical unit cell in order to investigate the layer-dependent electronic band gap energy in a bilayer MoS{sub 2} film under uniaxial mechanical deformations. The supercell contains an MoS{sub 2} bottom layer and a relatively narrower top layer (nanoribbon with free edges) as a simplified model to simulate the as-grown bilayer MoS{sub 2} flakes with free edges observed experimentally. Our results show that the two layers have different band gap energies under a tensile uniaxial strain, although they remain mutually interacting by van der Waals interactions. The deviation in their band gap energies grows from 0 to 0.42 eV as the uniaxial strain increases from 0% to 6% under both uniaxial strain and stress conditions. The deviation, however, disappears if a compressive uniaxial strain is applied. These results demonstrate that tensile uniaxial strains applied to bilayer MoS{sub 2} films can result in distinct band gap energies in the bilayer structures. Such variations need to be accounted for when analyzing strain effects on electronic properties of bilayer or multilayered 2D materials using experimental methods or in continuum models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Forward J / ψ production in U + U collisions at s N N = 193 GeV

We measured the invariant yields, dN/dy, for J/psi production at forward rapidity (1.2 < |y| < 2.2) in U + U collisions at √S NN = 193 GeV as a function of collision centrality. The invariant yields and nuclear-modification factor R-AA are presented and compared with those from Au + Au collisions in the same rapidity range. In addition, the direct ratio of the invariant yields from U + U and Au + Au collisions within the same centrality class is presented, and used to investigate the role of c $\bar{c}$ over bar coalescence. Two different parametrizations of the deformed Woods-Saxon distribution were used in Glauber calculations to determine the values of the number of nucleon-nucleon collisions in each centrality class, N-coll, and these were found to give significantly different N coll values. Our results, using N coll values from both deformed Woods-Saxon distributions are presented. The measured ratios show that the J/psi suppression, relative to binary collision scaling, is similar in U + U and Au + Au for peripheral and midcentral collisions, but that J/psi show less suppression for the most central U + U collisions. The results are consistent with a picture in which, for central collisions, increase in the J/psi yield due to c $\bar{c}$) over bar coalescence becomes more important than the decrease in yield due to increased energy density. Finally, for midcentral collisions, the conclusions about the balance between c $\bar{c}$ over bar coalescence and suppression depend on which deformed Woods-Saxon distribution is used to determine N coll .

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

First Observation of Multiple Transverse Wobbling Bands of Different Kinds in 183 Au

Here, we report the first observation of two wobbling bands in 183 Au, both of which were interpreted as the transverse wobbling (TW) band but with different behavior of their wobbling energies as a function of spin. It increases (decreases) with spin for the positive (negative) parity configuration. The crucial evidence for the wobbling nature of the bands, dominance of the $\textit{E}$2 component in the Δ$\textit{I}$ = 1 transitions between the partner bands, is provided by the simultaneous measurements of directional correlation from the oriented states ratio and the linear polarization of the $\textit{γ}$ rays. Particle rotor model calculations with triaxial deformation reproduce the experimental data well. A value of spin, $I_m$, has been determined for the observed TW bands below which the wobbling energy increases and above which it decreases with spin. The nucleus 183 Au is, so far, the only nucleus in which both the increasing and the decreasing parts are observed and thus gives the experimental evidence of the complete transverse wobbling phenomenon.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

The Sealing Mechanisms of a Fracture in Opalinus Clay as Revealed by in situ Synchrotron X-Ray Micro-Tomography

The detailed mechanisms of the sealing of a single fracture, from hydration to almost complete closure by increase of confining pressure, as monitored from in situ synchrotron X-ray microtomography during the flow of carbonated water, is here shown for the first time. Different mechanisms play the key role at different stages in the evolution of the fracture. Hydration mechanically weakens the surfaces of the fracture and induces a first closure due to microcracking at the asperity contacts, increasing their size and creating choke points. Increase in confining stress promptly hydraulically seals the fracture by closing the main choke point, with a relative small deformation of the sample. Finally, the more pervasive mechanical deformation observed at higher stresses almost completely seals the whole fracture. The evolution of the sample has been described and quantified using 4D image processing, focusing on the evolution of aperture and digital volume correlation. Hydraulic properties of the sample at different stages have been modeled via Stokes flow simulation, and the results compared to the morphometric analysis, finding positive correlations with the average fracture aperture variation along the flowpath in function of confining pressure. Opalinus Clay is found to be a rock markedly prone to sealing in case of flow with carbonated water; this behavior is the result of the large fraction of clays and of its microstructure, lacking both cementing phases and large stiff particles. CO2 in this sample has no evident role in the evolution of the fracture; chemically induced weathering on the surface has not been detected, in contrast with the behavior observed in samples with carbonates as cementing phase.

58 GEOSCIENCES↗