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DOE OSTI2025

Ambient field seismology in critical zone hydrological sciences

Passive ambient noise monitoring is an emerging tool in environmental seismology, leveraging the ambient seismic field to assess temporal variations in shallow subsurface properties. This review focuses on the potential and challenges of using scattered coda waves from noise correlation functions to monitor critical zone dynamics. The sensitivity of seismic velocities to various environmental factors, including precipitation, snowmelt, atmospheric pressure, and groundwater fluctuations, underscores the method’s versatility. While coda waves excel in detecting subtle changes due to their scattered nature, ballistic waves provide higher spatial resolution, albeit with challenges in source stability. Advances in seismic sensing, including distributed acoustic sensing and low-cost geophone networks, have enabled high-resolution monitoring of hydrological processes, subsurface deformation, and seismic hazards. Integrating seismic data with hydrological models provides insights into water storage, pore pressure changes, and soil moisture dynamics. However, limitations in spatial resolution, calibration with ground truth data, and coupled effects between environmental factors remain key challenges. This review emphasizes the importance of interdisciplinary approaches in refining methodologies, enhancing sensor deployments, and addressing data gaps. Passive seismic monitoring offers opportunities to understand critical zone processes and their broader impacts on seismic hazards and environmental sustainability.

58 GEOSCIENCES↗

DOE OSTI2020

Riemann-Hilbert correspondence and blown up surface defects

The relationship of two dimensional quantum field theory and isomonodromic deformations of Fuchsian systems has a long history. Recently four-dimensional N = 2 gauge theories joined the party in a multitude of roles. In this paper we study the vacuum expectation values of intersecting half-BPS surface defects in SU(2) theory with N f = 4 fundamental hypermultiplets. We show they form a horizontal section of a Fuchsian system on a sphere with 5 regular singularities, calculate the monodromy, and define the associated isomonodromic tau-function. Using the blowup formula in the presence of half-BPS surface defects, initiated in the companion paper, we obtain the GIL formula, establishing an unexpected relation of the topological string/free fermion regime of supersymmetric gauge theory to classical integrability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Polyconvex neural network models of thermoelasticity

Machine-learning function representations such as neural networks have proven to be excellent constructs for constitutive modeling due to their flexibility to represent highly nonlinear data and their ability to incorporate constitutive constraints, which also allows them to generalize well to unseen data. Here, in this work, we extend a polyconvex hyperelastic neural network framework to (isotropic) thermo-hyperelasticity by specifying the thermodynamic and material theoretic requirements for an expansion of the Helmholtz free energy expressed in terms of deformation invariants and temperature. Different formulations which a priori ensure polyconvexity with respect to deformation and concavity with respect to temperature are proposed and discussed. The physics-augmented neural networks are furthermore calibrated with a recently proposed sparsification algorithm that not only aims to fit the training data but also penalizes the number of active parameters, which prevents overfitting in the low data regime and promotes generalization. The performance of the proposed framework is demonstrated on synthetic data, which illustrate the expected thermomechanical phenomena, and existing temperature-dependent uniaxial tension and tension-torsion experimental datasets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Structural measurement of electron-phonon coupling and electronic thermal transport across a metal-semiconductor interface

Scattering of energetic charge carriers and their coupling to lattice vibrations (phonons) in dielectric materials and semiconductors are crucial processes that determine the functional limits of optoelectronics, photovoltaics, and photocatalysts. The strength of these energy exchanges is often described by the electron-phonon coupling coefficient, which is difficult to measure due to the microscopic time- and length-scales involved. In the present study, we propose an alternate means to quantify the coupling parameter along with thermal boundary resistance and electron conductivity by performing a high angular-resolution time-resolved X-ray diffraction measurement of propagating lattice deformation following laser excitation of a nanoscale, polycrystalline metal film on a semiconductor substrate. Our data present direct experimental evidence for identifying the ballistic and diffusive transport components occurring at the interface, where only the latter participates in thermal diffusion. This approach provides a robust measurement that can be applied to investigate microscopic energy transport in various solid-state materials.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Nanoscratching of Optical Glass Surfaces Near the Elastic–Plastic Load Boundary to Mimic the Mechanics of Polishing Particles

The nanomechanical deformations on glass surfaces near the elastic–plastic load boundary have been measured on various glasses by nanoscratching using an atomic force microscope (AFM) to mimic the mechanical interactions of polishing particles during optical polishing. Nanoscratches were created in air and aqueous environments using a 150-nm radius diamond-coated tip on polished fused silica, borosilicate, and phosphate glass surfaces; the topology of the nanoscratches were then characterized by AFM. Using load ranges expected on slurry particles during glass polishing (0.05–200 μN), plastic-type scratches were observed with depths in the nm range. Nanoscratching in air generally showed deeper & narrower scratches with more pileup compared to nanoscratching in water, especially on fused silica glass. The critical load needed to observe plastic deformation was determined to range from 0.2–1.2 μN for the three glasses. For phosphate glass, the load dependence of the removal depth was consistent with that expected from Hertzian mechanics. However, for fused silica and borosilicate glass in this load range, the deformation depth showed a weak dependence with load. Using a sub-Tg annealing technique, material relaxation was observed on the nanoscratches, suggesting that a significant fraction of the deformation was due to densification on fused silica and borosilicate glass. Repeated nanoscratching at the same location was utilized for determining the effective incremental plastic removal depth. The incremental removal depth decreased with increase in number of passes, stabilizing after ~10 passes. In water, the removal depths were determined as 0.3–0.55 nm/pass for fused silica, 0.85 nm/pass for borosilicate glass, and 2.4 nm/pass for phosphate glass. The combined nanoscratching results were utilized to define the composite removal function (i.e., removal depth) for a single polishing particle as a function of load, spanning the chemical to the plastic removal regimes. Finally, this removal function serves as an important set of parameters in understanding material removal during polishing and the resulting workpiece surface roughness.

47 OTHER INSTRUMENTATION↗

DOE OSTI2018

Optical Properties of Tensilely Strained Ge Nanomembranes

Group-IV semiconductors, which provide the leading materials platform of micro- electronics, are generally unsuitable for light emitting device applications because of their indirect- bandgap nature. This property currently limits the large-scale integration of electronic and photonic functionalities on Si chips. The introduction of tensile strain in Ge, which has the effect of lowering the direct conduction-band minimum relative to the indirect valleys, is a promising approach to address this challenge. Here we review recent work focused on the basic science and technology of mechanically stressed Ge nanomembranes, i.e., single-crystal sheets with thicknesses of a few tens of nanometers, which can sustain particularly large strain levels before the onset of plastic deformation. These nanomaterials have been employed to demonstrate large strain-enhanced photoluminescence, population inversion under optical pumping, and the formation of direct-bandgap Ge. Furthermore, Si-based photonic-crystal cavities have been developed that can be combined with these Ge nanomembranes without limiting their mechanical flexibility. These results highlight the potential of strained Ge as a CMOS-compatible laser material, and more in general the promise of nanomembrane strain engineering for novel device technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Identification of crystal plasticity model parameters by multi-objective optimization integrating microstructural evolution and mechanical data

Crystal plasticity models evolve a polycrystalline yield surface using meso-scale descriptions of deformation mechanisms. The activation of deformation mechanisms is governed by crystallography and a set of model parameters, which are typically calibrated through the fitting of mechanical data such as stress–strain curves and elastic lattice strains. Microstructural data such as phase fractions and texture evolution are used for verifying crystal plasticity parameters. In this study, we use a multi-objective genetic algorithm to identify hardening parameters from flow stress curves with an option to incorporate texture into the optimization approach. Robust, generalized objective functions are developed and used to identify sets of parameters pertaining to dislocation density-based hardening laws in visco-plastic and elasto-plastic self-consistent (VPSC and EPSC) homogenization models. First, the parameters are identified for pure Nb directly from texture using an objective function based on generalized spherical harmonics. Since texture evolution is driven by the relative contribution of active slip systems, the parameters governing the evolution of slip resistance ratios can be recovered from fitting discrete textures at a series of strains. Next, a comprehensive set of load reversal data for dual phase (DP) 780 steel is used to fit a hardening law and a back-stress law in EPSC. Finally, parameters pertaining to a complex hardening law for the evolution of slip and twinning in pure α-Ti are identified. Remarkably, using texture as an objective in combination with stress–strain objectives constrains the model of Ti to fully reproduce not only stress–strain and texture evolution but also hierarchical twinning measurements as a function of initial grain size and texture. Furthermore, given an appropriate model fit to representative experimental texture evolution, underlying twin volume fractions contributing to texture evolution can be predicted.

42 ENGINEERING↗

DOE OSTI2014

Echoes in x-ray speckles track nanometer-scale plastic events in colloidal gels under shear

We report x-ray photon correlation spectroscopy experiments on a concentrated nanocolloidal gel subject to in situ oscillatory shear strain. The strain causes periodic echoes in the speckle pattern that lead to peaks in the intensity autocorrelation function. Above a threshold strain that is near the first yield point of the gel, the peak amplitude decays exponentially with the number of shear cycles, signaling irreversible particle rearrangements. The wave-vector dependence of the decay rate reveals a power-law distribution in the size of regions undergoing shear-induced rearrangement. The gel also displays strain softening well below the threshold, indicating a range of strains at which the rheology is nonlinear but the microscopic deformations are reversible.

Rogers, Michael C.↗

DOE OSTI2014

SU-E-J-249: Correlation of Mean Lung Ventilation Value with Ratio of Total Lung Volumes

Purpose: Lung ventilation function measured from 4D-CT and from breathing correlated CT images is a novel concept to incorporate the lung physiologic function into treatment planning of radiotherapy. The calculated ventilation functions may vary from different breathing patterns, affecting evaluation of the treatment plans. The purpose of this study is to correlate the mean lung ventilation value with the ratio of the total lung volumes obtained from the relevant CTs. Methods: A ventilation map was calculated from the variations of voxel-to-voxel CT densities from two breathing phases from either 4D-CT or breathing correlated CTs. An open source image registration tool of Plastimatch was used to deform the inhale phase images to the exhale phase images. To calculate the ventilation map inside lung, the whole lung was delineated and the tissue outside the lung was masked out. With a software tool developed in house, the 3D ventilation map was then converted in the DICOM format associated with the planning CT images. The ventilation map was analyzed on a clinical workstation. To correlate ventilation map thus calculated with lung volume change, the total lung volume change was compared the mean ventilation from our method. Results: Twenty two patients who underwent stereotactic body irradiation for lung cancer was selected for this retrospective study. For this group of patients, the ratio of lung volumes for the inhale (Vin ) and exhale phase (Vex ) was shown to be linearly related to the mean of the local ventilation (Vent), Vin/Vex=1.+0.49*Vent (R2=0.93, p<0.01). Conclusion: The total lung volume change is highly correlated with the mean of local ventilation. The mean of local ventilation may be useful to assess the patient's lung capacity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

New Covariant Density Functionals of Nuclear Matter for Compact Star Simulations

We generate three families of extended covariant density functionals of nuclear matter that have varying slope of symmetry energy and skewness at nuclear saturation density, but otherwise share the same basic parameters (symmetry energy, compressibility, saturation parameters, etc.) with the standard DDME2, DD2, and MPE functionals. Tables of the parameters of these new density functionals are given, which can be straightforwardly used in DDME2, DD2, and MPE parameterization-based codes. Furthermore, we provide tables of a large number of equations of state (81 for each family) that can be used in astrophysical simulations to assess the impact of variations of the not-well-known slope of symmetry energy and skewness of nuclear systems on the astrophysics of compact objects. We also provide tables of computed integral parameters (mass, radius, and tidal deformability) that can be used, e.g., for modeling gravitational waveforms. Finally, for the extended DDME2-based parameterization, we implement a first-order phase transition to quark matter to obtain a family of equations of state that accommodates a phase transition to quark matter. Analogous tables of the equations of state and integral parameters are provided for this case as well.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

SU-F-T-191: 4D Dose Reconstruction of Intensity Modulated Proton Therapy (IMPT) Based On Breathing Probability Density Function (PDF) From 4D Cone Beam Projection Images: A Study for Lung Treatment

Purpose: With energy repainting in lung IMPT, the dose delivered is approximate to the convolution of dose in each phase with corresponding breathing PDF. This study is to compute breathing PDF weighted 4D dose in lung IMPT treatment and compare to its initial robust plan. Methods: Six lung patients were evaluated in this study. Amsterdam shroud image were generated from pre-treatment 4D cone-beam projections. Diaphragm motion curve was extract from the shroud image and the breathing PDF was generated. Each patient was planned to 60 Gy (12GyX5). In initial plans, ITV density on average CT was overridden with its maximum value for planning, using two IMPT beams with robust optimization (5mm uncertainty in patient position and 3.5% range uncertainty). The plan was applied to all 4D CT phases. The dose in each phase was deformed to a reference phase. 4D dose is reconstructed by summing all these doses based on corresponding weighting from the PDF. Plan parameters, including maximum dose (Dmax), ITV V100, homogeneity index (HI=D2/D98), R50 (50%IDL/ITV), and the lung-GTV’s V12.5 and V5 were compared between the reconstructed 4D dose to initial plans. Results: The Dmax is significantly less dose in the reconstructed 4D dose, 68.12±3.5Gy, vs. 70.1±4.3Gy in the initial plans (p=0.015). No significant difference is found for the ITV V100, HI, and R50, 92.2%±15.4% vs. 96.3%±2.5% (p=0.565), 1.033±0.016 vs. 1.038±0.017 (p=0.548), 19.2±12.1 vs. 18.1±11.6 (p=0.265), for the 4D dose and initial plans, respectively. The lung-GTV V12.5 and V5 are significantly high in the 4D dose, 13.9%±4.8% vs. 13.0%±4.6% (p=0.021) and 17.6%±5.4% vs. 16.9%±5.2% (p=0.011), respectively. Conclusion: 4D dose reconstruction based on phase PDF can be used to evaluate the dose received by the patient. A robust optimization based on the phase PDF may even further improve patient care.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Lifting of superconformal descendants in the D1-D5 CFT

We consider D1-D5-P states in the untwisted sector of the D1-D5 orbifold CFT where we excite one copy of the seed CFT with a left-moving superconformal descendant. When the theory is deformed away from this region of moduli space these states can ‘lift’, despite being BPS at the orbifold point. For descendants formed from the supersymmetry $^{Gα}_{Å,–s}$ and R-symmetry $^{Ja}_{–n}$ current modes we obtain explicit results for the expectation value of the lifts for various subfamilies of states at second order in the deformation parameter. A smooth ~ √h behaviour is observed in the lifts of these subfamilies for large dimensions. Using covering space Ward identities we then find a compact expression for the lift of the above $^{Ja}_{–n}$ descendant states valid for arbitrary dimensions. In the large-dimension limit this lift scales as ~ √h, strengthening the conjecture that this is a universal property of the lift of D1-D5-P states. We observe that the lift is not simply a function of the total dimension, but depends on how the descendant level is partitioned amongst modes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

On the correlation between plastic strain and misorientation in polycrystalline body-centered-cubic microstructures with an emphasis on the grain size, loading history, and crystallographic orientation

In this work, the correlation between plastic strain and crystallographic misorientation, grain size, grain orientation, distance from grain boundary, and loading history were investigated experimentally and numerically for body-centered-cubic (BCC) polycrystalline microstructures based on a misorientation deviation (MD) approach. Nine monotonic tensile experiments were performed on two BCC titanium alloys inside a scanning electron microscope (SEM). The influence of reference orientation was explored both at the grain scale and at the mesoscale using electron backscattered diffraction (EBSD). The correlation between global plastic strain and the MD was quantified. The tendency for orientation change was quantified as a function of plastic strain and grain orientation for three crystallographic orientations (i.e., [100], [110], and [111]) with respect to tensile direction. The subpopulation of small grains exhibited a lower level of misorientation dispersion compared with larger grains, and this discrepancy became more pronounced at higher strains. An empirical equation was proposed to estimate the level of misorientation dispersion for individual grains as a function of grain size and global plastic strain level. Two interrupted in-situ SEM experiments were performed, and this resulted in a significantly increased misorientation compared with uninterrupted tests performed to similar plastic strain levels.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Modeling of Stresses and Strains during (De)Lithiation of Ni 3 Sn 2 -Coated Nickel Inverse-Opal Anodes

Tin alloy-based anodes supported by inverse-opal nanoscaffolds undergo large volume changes from (de)lithiation during cyclic battery (dis)charging, affecting their mechanical stability. In this work we perform continuum mechanics-based simulation to study the evolution of internal stresses and strains as a function of the geometry of the active layer(s): (i) thickness of Ni 3 Sn 2 single layer (30 and 60 nm) and (ii) stacking sequence of Ni 3 Sn 2 and amorphous Si in bilayers (60 nm thick). For single Ni3Sn2 active layers, a thinner layer displays higher strains and stresses, which are relevant to mechanical stability, but causes lower strains and stresses in the Ni scaffold. For Ni 3 Sn 2 -Si bilayers, the stacking sequence significantly affects the deformation of the active layers and thus its mechanical stability due to different lithiation behaviors and volume changes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering

Dimeric complexes composed of d 8 square planar metal centers and rigid bridging ligands provide model systems to understand the interplay between attractive dispersion forces and steric strain in order to assist the development of reliable methods to model metal dimer complexes more broadly. [Ir 2 (dimen) 4 ] 2+ (dimen = para-diisocyanomenthane) presents a unique case study for such phenomena, as distortions of the optimal structure of a ligand with limited conformational flexibility counteract the attractive dispersive forces from the metal and ligand to yield a complex with two ground state deformational isomers. Here, in this work, we use ultrafast X-ray solution scattering (XSS) and optical transient absorption spectroscopy (OTAS) to reveal the nature of the equilibrium distribution and the exchange rate between the deformational isomers. The two ground state isomers have spectrally distinct electronic excitations that enable the selective excitation of one isomer or the other using a femtosecond duration pulse of visible light. We then track the dynamics of the nonequilibrium depletion of the electronic ground state population—often termed the ground state hole—with ultrafast XSS and OTAS, revealing a restoration of the ground state equilibrium in 2.3 ps. This combined experimental and theoretical study provides a critical test of various density functional approximations in the description of bridged d 8 –d 8 metal complexes. The results show that density functional theory calculations can reproduce the primary experimental observations if dispersion interactions are added, and a hybrid functional, which includes exact exchange, is used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Study of ponderomotive instability in the FRIB beta=0.53 half-wave resonator

Superconducting radio-frequency niobium cavities are susceptible to deformations caused by external or internal forces, leading to shifts in the cavity resonant frequency. One source of deformation comes from the radiation pressure of the cavity fields, producing the so-called Lorentz force detuning effect. This effect can couple to the cavity mechanical modes in generator driven mode, leading to ponderomotive instability. In the FRIB 322 MHz, β=0.53 Half-wave Resonators (HWR), the instability appeared when the cavity was detuned, with thresholds depending on low-level RF control parameters, such as closed loop gain, as well as accelerating gradient. Using a measured Lorentz Transfer Function, Simulink simulations were conducted to predict the instability thresholds, which were then compared with the experimental results. We will discuss how these thresholds can be broadened to enable stable operation at higher gradients.

Accelerator Physics↗

DOE OSTI2016

Head and Neck Margin Reduction With Adaptive Radiation Therapy: Robustness of Treatment Plans Against Anatomy Changes

Purpose: We set out to investigate loss of target coverage from anatomy changes in head and neck cancer patients as a function of applied safety margins and to verify a cone beam computed tomography (CBCT)–based adaptive strategy with an average patient anatomy to overcome possible target underdosage. Methods and Materials: For 19 oropharyngeal cancer patients, volumetric modulated arc therapy treatment plans (2 arcs; simultaneous integrated boost, 70 and 54.25 Gy; 35 fractions) were automatically optimized with uniform clinical target volume (CTV)–to–planning target volume margins of 5, 3, and 0 mm. We applied b-spline CBCT–to–computed tomography (CT) deformable registration to allow recalculation of the dose on modified CT scans (planning CT deformed to daily CBCT following online positioning) and dose accumulation in the planning CT scan. Patients with deviations in primary or elective CTV coverage >2 Gy were identified as candidates for adaptive replanning. For these patients, a single adaptive intervention was simulated with an average anatomy from the first 10 fractions. Results: Margin reduction from 5 mm to 3 mm to 0 mm generally led to an organ-at-risk (OAR) mean dose (D{sub mean}) sparing of approximately 1 Gy/mm. CTV shrinkage was mainly seen in the elective volumes (up to 10%), likely related to weight loss. Despite online repositioning, substantial systematic errors were present (>3 mm) in lymph node CTV, the parotid glands, and the larynx. Nevertheless, the average increase in OAR dose was small: maximum of 1.2 Gy (parotid glands, D{sub mean}) for all applied margins. Loss of CTV coverage >2 Gy was found in 1, 3, and 7 of 73 CTVs, respectively. Adaptive intervention in 0-mm plans substantially improved coverage: in 5 of 7 CTVs (in 6 patients) to <2 Gy of initially planned. Conclusions: Volumetric modulated arc therapy head and neck cancer treatment plans with 5-mm margins are robust for anatomy changes and show a modest increase in OAR dose. Margin reduction improves OAR sparing with approximately 1 Gy/mm at the expense of target coverage in a subgroup of patients. Patients at risk of CTV underdosage >2 Gy in 0-mm plans may be identified early in treatment using dose accumulation. A single intervention with an average anatomy derived from CBCT effectively mitigates discrepancies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2014

Oxygen-assisted multipass cutting of carbon fiber reinforced plastics with ultra-short laser pulses

Deep multipass cutting of bidirectional and unidirectional carbon fiber reinforced plastics (CFRP) with picosecond laser pulses was investigated in different static atmospheres as well as with the assistance of an oxygen or nitrogen gas flow. The ablation rate was determined as a function of the kerf depth and the resulting heat affected zone was measured. An assisting oxygen gas flow is found to significantly increase the cutting productivity, but only in deep kerfs where the diminished evaporative ablation due to the reduced laser fluence reaching the bottom of the kerf does not dominate the contribution of reactive etching anymore. Oxygen-supported cutting was shown to also solve the problem that occurs when cutting the CFRP parallel to the fiber orientation where a strong deformation and widening of the kerf, which temporarily slows down the process speed, is revealed to be typical for processing in standard air atmospheres.

36 MATERIALS SCIENCE↗