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DOE OSTI2026

HfTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-titanium (Hf-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

DOE OSTI2026

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

DOE OSTI2015

SU-E-J-110: Dosimetric Analysis of Respiratory Motion Based On Four-Dimensional Dose Accumulation in Liver Stereotactic Body Radiotherapy

Purpose: Respiratory motion in thoracic and abdominal region could lead to significant underdosing of target and increased dose to healthy tissues. The aim of this study is to evaluate the dosimetric effect of respiratory motion in conventional 3D dose by comparing 4D deformable dose in liver stereotactic body radiotherapy (SBRT). Methods: Five patients who had previously treated liver SBRT were included in this study. Four-dimensional computed tomography (4DCT) images with 10 phases for all patients were acquired on multi-slice CT scanner (Siemens, Somatom definition). Conventional 3D planning was performed using the average intensity projection (AIP) images. 4D dose accumulation was calculated by summation of dose distribution for all phase images of 4DCT using deformable image registration (DIR) . The target volume and normal organs dose were evaluated with the 4D dose and compared with those from 3D dose. And also, Index of achievement (IOA) which assesses the consistency between planned dose and prescription dose was used to compare target dose distribution between 3D and 4D dose. Results: Although the 3D dose calculation considered the moving target coverage, significant differences of various dosimetric parameters between 4D and 3D dose were observed in normal organs and PTV. The conventional 3D dose overestimated dose to PTV, however, there was no significant difference for GTV. The average difference of IOA which become ‘1’ in an ideal case was 3.2% in PTV. The average difference of liver and duodenum was 5% and 16% respectively. Conclusion: 4D dose accumulation which can provide dosimetric effect of respiratory motion has a possibility to predict the more accurate delivered dose to target and normal organs and improve treatment accuracy. This work was supported by the Radiation Technology R&D program (No. 2013M2A2A7043498) and the Mid-career Researcher Program (2014R1A2A1A10050270) through the National Research Foundation of Korea funded by the Ministry of Science, ICT&Future Planning (MSIP) of Korea.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Anatomic Distribution of Fluorodeoxyglucose-Avid Para-aortic Lymph Nodes in Patients With Cervical Cancer

Purpose: Conformal treatment of para-aortic lymph nodes (PAN) in cervical cancer allows dose escalation and reduces normal tissue toxicity. Currently, data documenting the precise location of involved PAN are lacking. We define the spatial distribution of this high-risk nodal volume by analyzing fluorodeoxyglucose (FDG)-avid lymph nodes (LNs) on positron emission tomography/computed tomography (PET/CT) scans in patients with cervical cancer. Methods and Materials: We identified 72 PANs on pretreatment PET/CT of 30 patients with newly diagnosed stage IB-IVA cervical cancer treated with definitive chemoradiation. LNs were classified as left-lateral para-aortic (LPA), aortocaval (AC), or right paracaval (RPC). Distances from the LN center to the closest vessel and adjacent vertebral body were calculated. Using deformable image registration, nodes were mapped to a template computed tomogram to provide a visual impression of nodal frequencies and anatomic distribution. Results: We identified 72 PET-positive para-aortic lymph nodes (37 LPA, 32 AC, 3 RPC). All RPC lymph nodes were in the inferior third of the para-aortic region. The mean distance from aorta for all lymph nodes was 8.3 mm (range, 3-17 mm), and from the inferior vena cava was 5.6 mm (range, 2-10 mm). Of the 72 lymph nodes, 60% were in the inferior third, 36% were in the middle third, and 4% were in the upper third of the para-aortic region. In all, 29 of 30 patients also had FDG-avid pelvic lymph nodes. Conclusions: A total of 96% of PET positive nodes were adjacent to the aorta; PET positive nodes to the right of the IVC were rare and were all located distally, within 3 cm of the aortic bifurcation. Our findings suggest that circumferential margins around the vessels do not accurately define the nodal region at risk. Instead, the anatomical extent of the nodal basin should be contoured on each axial image to provide optimal coverage of the para-aortic nodal compartment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Impact of multiplicity fluctuations on entropy scaling across system size

The initial state is one of the greatest uncertainties in heavy-ion collisions. A model-agnostic approach is taken in the phenomenological Trento framework which constrains parameters using Bayesian analysis. However, the color-glass condensate (CGC) effective theory predicts initial energy densities that lie outside the recent Bayesian analyses due, in part, to the assumption in Trento of event-by-event multiplicity fluctuations following a Γ distribution. We compare the Trento-preferred √T A T B scaling to CGC-like T A T B scaling coupled with log-normal fluctuations in AuAu and dAu collisions and find there is a significant impact on the multiplicity distributions and on the eccentricities, which may affect the extraction of viscosity in small systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

The Attraction Indian Buffet Distribution

We propose the attraction Indian buffet distribution (AIBD), a distribution for binary feature matrices influenced by pairwise similarity information. Binary feature matrices are used in Bayesian models to uncover latent variables (i.e., features) that explain observed data. The Indian buffet process (IBP) is a popular exchangeable prior distribution for latent feature matrices. In the presence of additional information, however, the exchangeability assumption is not reasonable or desirable. The AIBD can incorporate pairwise similarity information, yet it preserves many properties of the IBP, including the distribution of the total number of features. Thus, much of the interpretation and intuition that one has for the IBP directly carries over to the AIBD. A temperature parameter controls the degree to which the similarity information affects feature-sharing between observations. Unlike other nonexchangeable distributions for feature allocations, the probability mass function of the AIBD has a tractable normalizing constant, making posterior inference on hyperparameters straight-forward using standard MCMC methods. A novel posterior sampling algorithm is proposed for the IBP and the AIBD. We demonstrate the feasibility of the AIBD as a prior distribution in feature allocation models and compare the performance of competing methods in simulations and an application.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

SU-F-T-30: Comprehensive Dosimetric Characterization of the Novel Direction Modulation Brachytherapy (DMBT) Tandem Applicator Using Monte Carlo Simulations

Purpose: To characterize the dosimetric properties/distributions of the novel proposed direction modulated brachytherapy (DMBT) tandem applicator in combination with 192Ir HDR source, and compare against conventional tandem design, using Monte Carlo simulations. Methods: The proposed DMBT tandem applicator is designed for image-guided adaptive brachytherapy, especially MRI, of cervical cancer. It has 6 peripheral holes of 1.3-mm width, grooved along a 5.4-mm diameter nonmagnetic tungsten alloy rod of density 18.0 g/cc, capable of generating directional dose profiles – leading to enhanced dose sculpting capacity through inverse planning. In-water dosimetric parameters for the DMBT and conventional tandems have been calculated for various radial distances away and around the tandems. For the DMBT tandem, the cumulative dose from the 192Ir source occupying 1) one and 2) all six holes in equal dwell times was calculated and normalized to match the dose rate of the open source (in conventional tandem) at 1 cm from the center. This is done to compare and contrast the characteristic dose distributions to that of the isotropic TG43-based 192Ir source. Results: All dose rates were normalized at 1-cm radius from the center of the applicators, containing source(s). The normalized dose rates at 0.5, 3.0, and 5.0-cm radiuses were then 388, 11.3, and 4.1% for conventional tandem, 657, 8.1, and 2.7% for DMBT tandem with the source in one hole at front entrance, and 436, 10.9, and 3.8% for DMBT tandem with the source in all six holes. For the DMBT tandem case with the source in one hole, the backside transmissions were 47, 2.4, and 0.9%, respectively. Conclusion: The DMBT tandem is able to generate closely similar dosimetric characteristics as that of the single-channel conventional tandem if needed (with the source occupying all six holes), at the same time, generate directional radiation profile(s) for favorably enabling 3D dose sculpting capability.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Experiment Design of Secondary Neutron and Charged Particles Measurement with Stopping Targets Bombarded by 100- and 230-MeV/amu Helium Ions - Paper 124

Radiotherapy using ion beams has gained momentum in radiation oncology. While the number of proton therapy facilities that have been established or are under construction is rapidly growing, interest in heavy ion (whose atomic number Z is greater than one) radiotherapy has also been revitalized in the U.S. Helium ions, with mass and charge between protons and carbon ions, have advantages of deep penetration distances with significant peak-to-entrance dose ratios and limited dose contributions from secondary neutrons and other secondary charged fragments. In consideration of these advantages, the U.S. ion beam therapy community has expressed interests in helium ions as a potential candidate for ion beam therapy, especially pediatric cases. As such, characterizing the secondary nuclear fragment field created by primary helium ion interactions along the beam delivery devices and in human tissue is important for dose assessment and patient protection. Up to now the experimental data with respect to helium ions over the therapeutic energy range, 100 - 230 MeV/amu, is scarce compared to protons and carbon ions. Kurosawa et al. measured stopping target yields and angular spectra of neutrons, protons, deuterons and tritons produced by various target materials bombarded by 100- and 180- MeV/amu helium ions; Heilbronn et al. and Cecil et al. also measured the stopping target neutron yields by 155-, 160- and 177.5-MeV/amu helium ion bombardments. We have proposed to measure angular distributions of secondary neutrons and light charged ions produced by 100- and 230-MeV/amu helium ions bombarding stopping water and iron targets. The experiment was conducted at the Heavy Ion Medical Accelerator in Chiba (HIMAC) of the National Institute of Radiological Sciences (NIRS) in Japan this June. During the literature survey for experimental setup, we found that the ratio of the ion beam range (R) to the target depth (d) varies from 0.5 - 0.98 in the stopping target measurements either for helium ions incident on various targets or carbon ions bombarding targets as tissue surrogates. The difference in the values of ratio R/d makes comparison of experimental results complicated and require accurate corrections. Hence, how the R/d ratio and cross sectional area of the targets influence the angular distributions of secondary particles is investigated by using a Monte Carlo method in this study. The influence of the depth and the cross sectional area of stopping water and iron targets on the yield and the spectra of secondary particles induced by 100- and 230-MeV/amu He ions was studied by a Monte Carlo simulation code, PHITS. The secondary charged particles and secondary neutrons who come from breakup of projectiles are highly forward-focused, while the secondary particles produced by target breakup are nearly isotropic. As the energy of {sup 4}He ions increases from 100 MeV/amu to 230 MeV/amu, the normalized intensities of charged particles decrease more gently with increasing angles, whereas the neutron angular distribution falls quickly at angles smaller than 30 deg. and starts to exceed the normalized profile of 100 MeV/amu He from 60 deg. When the target depth increases, the impact on attenuation of secondary particles is more significant for lighter target mass and higher-energy projectiles at forward angles. Also, with deeper targets, more interactions occur between the secondary particles and the target elements, which results in more target-like fragments at large and backward angles. In respect of the cross sectional area of the stopping targets, the forward angular distributions are similar to the system with smaller cross sectional area of the targets; however, no general rule was found for how the large-angle distributions are affected by the target cross sectional area. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2022

Optimal Energy Storage System and Smart Switch Placement in Dynamic Microgrids With Applications to Marine Energy Integration

Here this paper studies a dynamic microgrid (DMG) planning problem that places energy storage systems (ESSs) and smart switches (SSWs) optimally in the system. We apply the proposed methodology to applications concerning marine renewable energy (MRE). MRE is an emerging clean energy resource with enormous capacity but volatile and intermittent energy output profiles. Innovative grid-integration technologies designed to enhance the reliability of an MRE-integrated system are needed. However, there are still limited studies in this regard. Existing works have shown the promising prospect of using a dynamic microgrid (DMG) operational concept to accommodate renewable resources in distribution systems, but they usually assume fixed ESS and SSW installations. To further improve the operational flexibility of DMGs, we propose a DMG planning methodology that optimally places ESSs and SSWs so that a DMG with MRE is warranted with proper resource adequacy and topological flexibility in both the contingency and normal operations. We use realistic case studies based on a real-world distribution network and the U.S. Department of Energy's MRE dataset to verify the value and validity of the proposed work.

25 ENERGY STORAGE↗

DOE OSTI2025

Fe-Coated Optical Fiber for Distributed Corrosion Monitoring in Soil and Aqueous Environment

Natural gas pipeline corrosion represents a substantial cost and safety concern during normal operations. The effective and real-time monitoring of corrosion is important to detect and mitigate pipeline risks before corrosion-related catastrophic events happen. Here, we describe the use of iron (Fe) coated optical fiber sensors (OFS) for distributed corrosion monitoring where Fe acts as a corrosion proxy. By using an optical backscattering reflectometer (OBR), corrosion was monitored based on the increase in the backscattered intensity amplitude of the light being passed as Fe underwent corrosion. The Fe-coated OFSs were prepared with a film thickness between 25–225 nanometers (nm) by an electroless plating approach and corroded by a carbon dioxide (CO2)-saturated acidic electrolyte. The corrosion rate (CR) was approximately 2.5 millimeters (mm)/year for Fe with a film thickness of 30 nm and increased with film thickness. Backscattering-based CRs were supported by visible light transmission measurements, which have been previously demonstrated. Additionally, a correlation between the intermittent transmission and residual Fe film thickness during the corrosion of Fe was established. The corrosion sensor was also tested in soil at > 1 foot depth. Fe-coated OFS was loaded into a Draka cable, which provides mechanical support during fiber deployment and installation into either acidified soil, top-soil, or sandy soil (50/50).

corrosion↗

DOE OSTI2025

Fe-Coated Optical Fiber for Distributed Corrosion Monitoring in Soil and Aqueous Environments

Natural gas pipeline corrosion represents a substantial cost and safety concern during normal operations. The effective and real-time monitoring of corrosion is important to detect and mitigate pipeline risks before corrosion-related catastrophic events happen. Here, we describe the use of iron (Fe) coated optical fiber sensors (OFS) for distributed corrosion monitoring where Fe acts as a corrosion proxy. By using an optical backscattering reflectometer (OBR), corrosion was monitored based on the increase in the backscattered intensity amplitude of the light being passed as Fe underwent corrosion. The Fe-coated OFSs were prepared with a film thickness between 25–225 nanometers (nm) by an electroless plating approach and corroded by a carbon dioxide (CO2)-saturated acidic electrolyte. The corrosion rate (CR) was approximately 2.5 millimeters (mm)/year for Fe with a film thickness of 30 nm and increased with film thickness. Backscattering-based CRs were supported by visible light transmission measurements, which have been previously demonstrated. Additionally, a correlation between the intermittent transmission and residual Fe film thickness during the corrosion of Fe was established. The corrosion was measurable out to > 100 meters (m), which is a significant improvement over our previous work, which showed corrosion sensing at < 10 m. The corrosion sensor was also tested in soil at > 1 foot depth.

corrosion↗

DOE OSTI2025

Fe-Coated Optical Fiber for Distributed Corrosion Monitoring in Soil and Aqueous Environments

Natural gas pipeline corrosion represents a substantial cost and safety concern during normal operations. The effective and real-time monitoring of corrosion is important to detect and mitigate pipeline risks before corrosion-related catastrophic events happen. Here, we describe the use of iron (Fe) coated optical fiber sensors (OFS) for distributed corrosion monitoring where Fe acts as a corrosion proxy. By using an optical backscattering reflectometer (OBR), corrosion was monitored based on the increase in the backscattered intensity amplitude of the light being passed as Fe underwent corrosion. The Fe-coated OFSs were prepared with a film thickness between 25–225 nanometers (nm) by an electroless plating approach and corroded by a carbon dioxide (CO2)-saturated acidic electrolyte. The corrosion rate (CR) was approximately 2.5 millimeters (mm)/year for Fe with a film thickness of 30 nm and increased with film thickness. Backscattering-based CRs were supported by visible light transmission measurements, which have been previously demonstrated. Additionally, a correlation between the intermittent transmission and residual Fe film thickness during the corrosion of Fe was established. The corrosion was measurable out to > 100 meters (m), which is a significant improvement over our previous work, which showed corrosion sensing at < 10 m. The corrosion sensor was also tested in soil at > 1 foot depth.

aqueous environment↗

DOE OSTI2017

A Statistical Study of Superluminous Supernovae Using the Magnetar Engine Model and Implications for Their Connection with Gamma-Ray Bursts and Hypernovae

By fitting the bolometric light curves of 31 superluminous supernovae (SLSNe) with the magnetar engine model, we derive the ejecta masses and magnetar parameters for these SLSNe. The lower boundary of magnetic field strengths of SLSN magnetars can be set just around the critical field strength B{sub c} of the electron Landau quantization. In more details, SLSN magnetars can further be divided into two subclasses of magnetic fields of ∼(1--5)B{sub c} and ∼(5--10)B{sub c}, respectively. It is revealed that these two subclasses of magnetars are just associated with the slow-evolving and fast-evolving bolometric light curves of SLSNe. In comparison, the magnetars harbored in gamma-ray bursts (GRBs) and associated hypernovae are usually inferred to have much higher magnetic fields with a lower boundary of about ∼10B{sub c}. This robustly suggests that it is the magnetic fields that play the crucial role in distinguishing SLSNe from GRBs/hypernovae. The rotational energy of SLSN magnetars is found to be correlated with the masses of supernova ejecta. This possible correlation provides a clue to explore the nature of their progenitors. Moreover, the distribution of ejecta masses of SLSNe is basically intermediate between those of normal core-collapse supernovae and hypernovae. This could indicate an intrinsic connection among these different stellar explosions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Proton and neutron density distributions at supranormal density in low- and medium-energy heavy-ion collisions. II. Central Pb + Pb collisions

This paper represents a continuation of our investigation into the limitations on total, proton, and neutron particle number densities, as well as the asymmetry of proton and neutron density distributions achievable in central heavy-ion collisions. We explore these aspects at low and medium energies within the framework of the Boltzmann-Uhlenbeck-Uehling (pBUU) transport and time-dependent Hartree-Fock (TDHF) models. Previous studies, focusing on symmetric and asymmetric collisions of Ca and Sn nuclei [1], and initial results on Pb-nuclei collisions [2], emphasized the role of the Coulomb interaction in these events. Our findings indicated that: (i) the highest total densities predicted at 𝐸 beam = 800 MeV/nucleon were on the order of ≈ 2.5⁢𝜌 0 (𝜌 0 = 0.16 fm −3 ), (ii) the proton-neutron asymmetry for maximal densities, 𝛿=(𝜌$^{max}_{n}$− 𝜌$^{max}_{p}$)/(𝜌$^{max}_{n}$+𝜌$^{max}_{p}$), did not generally exceed the asymmetry in the initial state of the collision at all beam energies and tended to decrease during the reaction, and (iii) a significant portion of this asymmetry had its microscopic origin in Coulomb forces, masking the pure nuclear contribution. These new findings, particularly relevant in the astrophysical context, are further examined in this work, focusing on the heaviest target-projectile combination 212,208 Pb accessible in an experiment. We introduce the SkT3 Skyrme force model, not previously used for the Pb system, and compare it to the SV-bas and SV-sym34 models to explore the symmetry-energy dependence of the results. Contour plots of nucleonic densities are presented, contrasting the time evolution of the density distributions in low (TDHF) and high (pBUU) models. We also present the evolution of normalized maximal proton, neutron, and total nucleon number density with increasing beam energy in the full pBUU model and the Vlasov approximation, aiming to explore the impact of correlations in the reaction. The time evolution of the proton and neutron density distributions in the plane transverse to the beam direction is illustrated at both low and high beam energy. In conclusion, our detailed examination of the Pb system in this work provides further essential evidence that the aforementioned findings (i)–(iii) are only weakly dependent on system size and a symmetry-energy model, and thus, they are of more general importance.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

BRIGHTEST CLUSTER GALAXIES AT THE PRESENT EPOCH

We have obtained photometry and spectroscopy of 433 z ≤ 0.08 brightest cluster galaxies (BCGs) in a full-sky survey of Abell clusters to construct a BCG sample suitable for probing deviations from the local Hubble flow. The BCG Hubble diagram over 0 < z < 0.08 is consistent to within 2% of the Hubble relation specified by a Ω {sub m} = 0.3, Λ = 0.7 cosmology. This sample allows us to explore the structural and photometric properties of BCGs at the present epoch, their location in their hosting galaxy clusters, and the effects of the cluster environment on their structure and evolution. We revisit the L{sub m} -α relation for BCGs, which uses α, the log-slope of the BCG photometric curve of growth, to predict the metric luminosity in an aperture with 14.3 kpc radius, L{sub m} , for use as a distance indicator. Residuals in the relation are 0.27 mag rms. We measure central stellar velocity dispersions, σ, of the BCGs, finding the Faber-Jackson relation to flatten as the metric aperture grows to include an increasing fraction of the total BCG luminosity. A three-parameter ''metric plane'' relation using α and σ together gives the best prediction of L{sub m} , with 0.21 mag residuals. The distribution of projected spatial offsets, r{sub x} of BCGs from the X-ray-defined cluster center is a steep γ = –2.33 power law over 1 < r{sub x} < 10{sup 3} kpc. The median offset is ∼10 kpc, but ∼15% of the BCGs have r{sub x} > 100 kpc. The absolute cluster-dispersion normalized BCG peculiar velocity |ΔV {sub 1}|/σ {sub c} follows an exponential distribution with scale length 0.39 ± 0.03. Both L{sub m} and α increase with σ {sub c}. The α parameter is further moderated by both the spatial and velocity offset from the cluster center, with larger α correlated with the proximity of the BCG to the cluster mean velocity or potential center. At the same time, position in the cluster has little effect on L{sub m} . Likewise, residuals from the metric plane show no correlation with either the spatial or velocity offset from the cluster center. The luminosity difference between the BCG and second-ranked galaxy, M2, increases as the peculiar velocity of the BCG within the cluster decreases. Further, when M2 is a close luminosity ''rival'' of the BCG, the galaxy that is closest to either the velocity or X-ray center of the cluster is most likely to have the larger α. We conclude that the inner portions of the BCGs are formed outside the cluster, but interactions in the heart of the galaxy cluster grow and extend the envelopes of the BCGs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Abnormal grain growth in AISI 304L stainless steel

The microstructural evolution during abnormal grain growth (secondary recrystallization) in 304L stainless steel was studied in a wide range of annealing temperatures and times. At relatively low temperatures, the grain growth mode was identified as normal. However, at homologous temperatures between 0.65 (850 °C) and 0.7 (900 °C), the observed transition in grain growth mode from normal to abnormal, which was also evident from the bimodality in grain size distribution histograms, was detected to be caused by the dissolution/coarsening of carbides. The microstructural features such as dispersed carbides were characterized by optical metallography, X-ray diffraction, scanning electron microscopy, energy dispersive X-ray analysis, and microhardness. Continued annealing to a long time led to the completion of secondary recrystallization and the subsequent reappearance of normal growth mode. Another instance of abnormal grain growth was observed at homologous temperatures higher than 0.8, which may be attributed to the grain boundary faceting/defaceting phenomenon. It was also found that when the size of abnormal grains reached a critical value, their size will not change too much and the grain growth behavior becomes practically stagnant. - Highlights: • Abnormal grain growth (secondary recrystallization) in AISI 304L stainless steel • Exaggerated grain growth due to dissolution/coarsening of carbides • The enrichment of carbide particles by titanium • Abnormal grain growth due to grain boundary faceting at very high temperatures • The stagnancy of abnormal grain growth by annealing beyond a critical time.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Velocity map imaging of O-atom products from UV photodissociation of the CH{sub 2}OO Criegee intermediate

UV excitation of jet-cooled CH{sub 2}OO X{sup 1}A′ to the excited B{sup 1}A′ electronic states results in dissociation to two spin-allowed product channels: H{sub 2}CO X{sup 1}A{sub 1} + O {sup 1}D and H{sub 2}CO a{sup 3}A″ + O {sup 3}P. In this study, the higher energy H{sub 2}CO a{sup 3}A″ + O {sup 3}P channel is characterized by velocity map imaging and UV action spectroscopy, in both cases utilizing 2 + 1 resonance enhanced multiphoton ionization detection of O {sup 3}P products, which complements a prior experimental study on the lower energy H{sub 2}CO X{sup 1}A{sub 1} + O {sup 1}D channel [Lehman et al., J. Chem. Phys. 139, 141103 (2013)]. Anisotropic angular distributions indicative of rapid dissociation are obtained at 330 and 350 nm, along with broad and unstructured total kinetic energy distributions that provide insight into the internal excitation of the H{sub 2}CO a{sup 3}A″ co-fragment. A harmonic normal mode analysis points to significant vibrational excitation of the CH{sub 2} wag and C–O stretch modes of the H{sub 2}CO a{sup 3}A″ fragment upon dissociation. At each UV wavelength, the termination of the kinetic energy distribution reveals the energetic threshold for the H{sub 2}CO a{sup 3}A″ + O {sup 3}P product channel of ca. 76 kcal mol{sup −1} (378 nm) and also establishes the dissociation energy from CH{sub 2}OO X{sup 1}A′ to H{sub 2}CO X{sup 1}A{sub 1} + O{sup 1}D products of D{sub 0} ≤ 49.0 ± 0.3 kcal mol{sup −1}, which is in accord with prior theoretical studies. The threshold for the H{sub 2}CO a{sup 3}A″ + O {sup 3}P channel is also evident as a more rapid falloff on the long wavelength side of the O {sup 3}P action spectrum as compared to the previously reported UV absorption spectrum for jet-cooled CH{sub 2}OO [Beames et al., J. Am. Chem. Soc. 134, 20045 (2012)]. Modeling suggests that the O {sup 3}P yield increases uniformly from 378 to 300 nm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗