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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Correlation of {sup 18}F-FDG Avid Volumes on Pre–Radiation Therapy and Post–Radiation Therapy FDG PET Scans in Recurrent Lung Cancer

Purpose: To investigate the spatial correlation between high uptake regions of 2-deoxy-2-[{sup 18}F]-fluoro-D-glucose positron emission tomography ({sup 18}F-FDG PET) before and after therapy in recurrent lung cancer. Methods and Materials: We enrolled 106 patients with inoperable lung cancer into a prospective study whose primary objectives were to determine first, the earliest time point when the maximum decrease in FDG uptake representing the maximum metabolic response (MMR) is attainable and second, the optimum cutoff value of MMR based on its predicted tumor control probability, sensitivity, and specificity. Of those patients, 61 completed the required 4 serial {sup 18}F-FDG PET examinations after therapy. Nineteen of 61 patients experienced local recurrence at the primary tumor and underwent analysis. The volumes of interest (VOI) on pretherapy FDG-PET were defined by use of an isocontour at ≥50% of maximum standard uptake value (SUV{sub max}) (≥50% of SUV{sub max}) with correction for heterogeneity. The VOI on posttherapy images were defined at ≥80% of SUV{sub max}. The VOI of pretherapy and posttherapy {sup 18}F-FDG PET images were correlated for the extent of overlap. Results: The size of VOI at pretherapy images was on average 25.7% (range, 8.8%-56.3%) of the pretherapy primary gross tumor volume (GTV), and their overlap fractions were 0.8 (95% confidence interval [CI]: 0.7-0.9), 0.63 (95% CI: 0.49-0.77), and 0.38 (95% CI: 0.19-0.57) of VOI of posttherapy FDG PET images at 10 days, 3 months, and 6 months, respectively. The residual uptake originated from the pretherapy VOI in 15 of 17 cases. Conclusions: VOI defined by the SUV{sub max}-≥50% isocontour may be a biological target volume for escalated radiation dose.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Cervical Gross Tumor Volume Dose Predicts Local Control Using Magnetic Resonance Imaging/Diffusion-Weighted Imaging—Guided High-Dose-Rate and Positron Emission Tomography/Computed Tomography—Guided Intensity Modulated Radiation Therapy

Purpose: Magnetic resonance imaging/diffusion weighted-imaging (MRI/DWI)-guided high-dose-rate (HDR) brachytherapy and {sup 18}F-fluorodeoxyglucose (FDG) — positron emission tomography/computed tomography (PET/CT)-guided intensity modulated radiation therapy (IMRT) for the definitive treatment of cervical cancer is a novel treatment technique. The purpose of this study was to report our analysis of dose-volume parameters predicting gross tumor volume (GTV) control. Methods and Materials: We analyzed the records of 134 patients with International Federation of Gynecology and Obstetrics stages IB1-IVB cervical cancer treated with combined MRI-guided HDR and IMRT from July 2009 to July 2011. IMRT was targeted to the metabolic tumor volume and lymph nodes by use of FDG-PET/CT simulation. The GTV for each HDR fraction was delineated by use of T2-weighted or apparent diffusion coefficient maps from diffusion-weighted sequences. The D100, D90, and Dmean delivered to the GTV from HDR and IMRT were summed to EQD2. Results: One hundred twenty-five patients received all irradiation treatment as planned, and 9 did not complete treatment. All 134 patients are included in this analysis. Treatment failure in the cervix occurred in 24 patients (18.0%). Patients with cervix failures had a lower D100, D90, and Dmean than those who did not experience failure in the cervix. The respective doses to the GTV were 41, 58, and 136 Gy for failures compared with 67, 99, and 236 Gy for those who did not experience failure (P<.001). Probit analysis estimated the minimum D100, D90, and Dmean doses required for ≥90% local control to be 69, 98, and 260 Gy (P<.001). Conclusions: Total dose delivered to the GTV from combined MRI-guided HDR and PET/CT-guided IMRT is highly correlated with local tumor control. The findings can be directly applied in the clinic for dose adaptation to maximize local control.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Defining the Optimal Planning Target Volume in Image-Guided Stereotactic Radiosurgery of Brain Metastases: Results of a Randomized Trial

Purpose: To identify an optimal margin about the gross target volume (GTV) for stereotactic radiosurgery (SRS) of brain metastases, minimizing toxicity and local recurrence. Methods and Materials: Adult patients with 1 to 3 brain metastases less than 4 cm in greatest dimension, no previous brain radiation therapy, and Karnofsky performance status (KPS) above 70 were eligible for this institutional review board–approved trial. Individual lesions were randomized to 1- or 3- mm uniform expansion of the GTV defined on contrast-enhanced magnetic resonance imaging (MRI). The resulting planning target volume (PTV) was treated to 24, 18, or 15 Gy marginal dose for maximum PTV diameters less than 2, 2 to 2.9, and 3 to 3.9 cm, respectively, using a linear accelerator–based image-guided system. The primary endpoint was local recurrence (LR). Secondary endpoints included neurocognition Mini-Mental State Examination, Trail Making Test Parts A and B, quality of life (Functional Assessment of Cancer Therapy-Brain), radionecrosis (RN), need for salvage radiation therapy, distant failure (DF) in the brain, and overall survival (OS). Results: Between February 2010 and November 2012, 49 patients with 80 brain metastases were treated. The median age was 61 years, the median KPS was 90, and the predominant histologies were non–small cell lung cancer (25 patients) and melanoma (8). Fifty-five, 19, and 6 lesions were treated to 24, 18, and 15 Gy, respectively. The PTV/GTV ratio, volume receiving 12 Gy or more, and minimum dose to PTV were significantly higher in the 3-mm group (all P<.01), and GTV was similar (P=.76). At a median follow-up time of 32.2 months, 11 patients were alive, with median OS 10.6 months. LR was observed in only 3 lesions (2 in the 1 mm group, P=.51), with 6.7% LR 12 months after SRS. Biopsy-proven RN alone was observed in 6 lesions (5 in the 3-mm group, P=.10). The 12-month DF rate was 45.7%. Three months after SRS, no significant change in neurocognition or quality of life was observed. Conclusions: SRS was well tolerated, with low rates of LR and RN in both cohorts. However, given the higher potential risk of RN with a 3-mm margin, a 1-mm GTV expansion is more appropriate.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Radiation Therapy to the Plexus Brachialis in Breast Cancer Patients: Analysis of Paresthesia in Relation to Dose and Volume

Purpose: To identify volume and dose predictors of paresthesia after irradiation of the brachial plexus among women treated for breast cancer. Methods and Materials: The women had breast surgery with axillary dissection, followed by radiation therapy with (n=192) or without irradiation (n=509) of the supraclavicular lymph nodes (SCLNs). The breast area was treated to 50 Gy in 2.0-Gy fractions, and 192 of the women also had 46 to 50 Gy to the SCLNs. We delineated the brachial plexus on 3-dimensional dose-planning computerized tomography. Three to eight years after radiation therapy the women answered a questionnaire. Irradiated volumes and doses were calculated and related to the occurrence of paresthesia in the hand. Results: After treatment with axillary dissection with radiation therapy to the SCLNs 20% of the women reported paresthesia, compared with 13% after axillary dissection without radiation therapy, resulting in a relative risk (RR) of 1.47 (95% confidence interval [CI] 1.02-2.11). Paresthesia was reported by 25% after radiation therapy to the SCLNs with a V{sub 40} {sub Gy} ≥ 13.5 cm{sup 3}, compared with 13% without radiation therapy, RR 1.83 (95% CI 1.13-2.95). Women having a maximum dose to the brachial plexus of ≥55.0 Gy had a 25% occurrence of paresthesia, with RR 1.86 (95% CI 0.68-5.07, not significant). Conclusion: Our results indicate that there is a correlation between larger irradiated volumes of the brachial plexus and an increased risk of reported paresthesia among women treated for breast cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Automated and Semiautomated Segmentation of Rectal Tumor Volumes on Diffusion-Weighted MRI: Can It Replace Manual Volumetry?

Purpose: Diffusion-weighted imaging (DWI) tumor volumetry is promising for rectal cancer response assessment, but an important drawback is that manual per-slice tumor delineation can be highly time consuming. This study investigated whether manual DWI-volumetry can be reproduced using a (semi)automated segmentation approach. Methods and Materials: Seventy-nine patients underwent magnetic resonance imaging (MRI) that included DWI (highest b value [b1000 or b1100]) before and after chemoradiation therapy (CRT). Tumor volumes were assessed on b1000 (or b1100) DWI before and after CRT by means of (1) automated segmentation (by 2 inexperienced readers), (2) semiautomated segmentation (manual adjustment of the volumes obtained by method 1 by 2 radiologists), and (3) manual segmentation (by 2 radiologists); this last assessment served as the reference standard. Intraclass correlation coefficients (ICC) and Dice similarity indices (DSI) were calculated to evaluate agreement between different methods and observers. Measurement times (from a radiologist's perspective) were recorded for each method. Results: Tumor volumes were not significantly different among the 3 methods, either before or after CRT (P=.08 to .92). ICCs compared to manual segmentation were 0.80 to 0.91 and 0.53 to 0.66 before and after CRT, respectively, for the automated segmentation and 0.91 to 0.97 and 0.61 to 0.75, respectively, for the semiautomated method. Interobserver agreement (ICC) pre and post CRT was 0.82 and 0.59 for automated segmentation, 0.91 and 0.73 for semiautomated segmentation, and 0.91 and 0.75 for manual segmentation, respectively. Mean DSI between the automated and semiautomated method were 0.83 and 0.58 pre-CRT and post-CRT, respectively; DSI between the automated and manual segmentation were 0.68 and 0.42 and 0.70 and 0.41 between the semiautomated and manual segmentation, respectively. Median measurement time for the radiologists was 0 seconds (pre- and post-CRT) for the automated method, 41 to 69 seconds (pre-CRT) and 60 to 67 seconds (post-CRT) for the semiautomated method, and 180 to 296 seconds (pre-CRT) and 84 to 91 seconds (post-CRT) for the manual method. Conclusions: DWI volumetry using a semiautomated segmentation approach is promising and a potentially time-saving alternative to manual tumor delineation, particularly for primary tumor volumetry. Once further optimized, it could be a helpful tool for tumor response assessment in rectal cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Planning Target Volume D95 and Mean Dose Should Be Considered for Optimal Local Control for Stereotactic Ablative Radiation Therapy

Purpose: To identify the optimal dose parameters predictive for local/lobar control after stereotactic ablative radiation therapy (SABR) in early-stage non-small cell lung cancer (NSCLC). Methods and Materials: This study encompassed a total of 1092 patients (1200 lesions) with NSCLC of clinical stage T1-T2 N0M0 who were treated with SABR of 50 Gy in 4 fractions or 70 Gy in 10 fractions, depending on tumor location/size, using computed tomography-based heterogeneity corrections and a convolution superposition calculation algorithm. Patients were monitored by chest CT or positron emission tomography/CT and/or biopsy after SABR. Factors predicting local/lobar recurrence (LR) were determined by competing risk multivariate analysis. Continuous variables were divided into 2 subgroups at cutoff values identified by receiver operating characteristic curves. Results: At a median follow-up time of 31.7 months (interquartile range, 14.8-51.3 months), the 5-year time to local recurrence within the same lobe and overall survival rates were 93.8% and 44.8%, respectively. Total cumulative number of patients experiencing LR was 40 (3.7%), occurring at a median time of 14.4 months (range, 4.8-46 months). Using multivariate competing risk analysis, independent predictive factors for LR after SABR were minimum biologically effective dose (BED{sub 10}) to 95% of planning target volume (PTVD95 BED{sub 10}) ≤86 Gy (corresponding to PTV D95 physics dose of 42 Gy in 4 fractions or 55 Gy in 10 fractions) and gross tumor volume ≥8.3 cm{sup 3}. The PTVmean BED{sub 10} was highly correlated with PTVD95 BED{sub 10.} In univariate analysis, a cutoff of 130 Gy for PTVmean BED{sub 10} (corresponding to PTVmean physics dose of 55 Gy in 4 fractions or 75 Gy in 10 fractions) was also significantly associated with LR. Conclusions: In addition to gross tumor volume, higher radiation dose delivered to the PTV predicts for better local/lobar control. We recommend that both PTVD95 BED{sub 10} >86 Gy and PTVmean BED{sub 10} >130 Gy should be considered for SABR plan optimization.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Toward Prostate Cancer Contouring Guidelines on Magnetic Resonance Imaging: Dominant Lesion Gross and Clinical Target Volume Coverage Via Accurate Histology Fusion

Purpose: Defining prostate cancer (PCa) lesion clinical target volumes (CTVs) for multiparametric magnetic resonance imaging (mpMRI) could support focal boosting or treatment to improve outcomes or lower morbidity, necessitating appropriate CTV margins for mpMRI-defined gross tumor volumes (GTVs). This study aimed to identify CTV margins yielding 95% coverage of PCa tumors for prospective cases with high likelihood. Methods and Materials: Twenty-five men with biopsy-confirmed clinical stage T1 or T2 PCa underwent pre-prostatectomy mpMRI, yielding T2-weighted, dynamic contrast-enhanced, and apparent diffusion coefficient images. Digitized whole-mount histology was contoured and registered to mpMRI scans (error ≤2 mm). Four observers contoured lesion GTVs on each mpMRI scan. CTVs were defined by isotropic and anisotropic expansion from these GTVs and from multiparametric (unioned) GTVs from 2 to 3 scans. Histologic coverage (proportions of tumor area on co-registered histology inside the CTV, measured for Gleason scores [GSs] ≥6 and ≥7) and prostate sparing (proportions of prostate volume outside the CTV) were measured. Nonparametric histologic-coverage prediction intervals defined minimal margins yielding 95% coverage for prospective cases with 78% to 92% likelihood. Results: On analysis of 72 true-positive tumor detections, 95% coverage margins were 9 to 11 mm (GS ≥ 6) and 8 to 10 mm (GS ≥ 7) for single-sequence GTVs and were 8 mm (GS ≥ 6) and 6 mm (GS ≥ 7) for 3-sequence GTVs, yielding CTVs that spared 47% to 81% of prostate tissue for the majority of tumors. Inclusion of T2-weighted contours increased sparing for multiparametric CTVs with 95% coverage margins for GS ≥6, and inclusion of dynamic contrast-enhanced contours increased sparing for GS ≥7. Anisotropic 95% coverage margins increased the sparing proportions to 71% to 86%. Conclusions: Multiparametric magnetic resonance imaging–defined GTVs expanded by appropriate margins may support focal boosting or treatment of PCa; however, these margins, accounting for interobserver and intertumoral variability, may preclude highly conformal CTVs. Multiparametric GTVs and anisotropic margins may reduce the required margins and improve prostate sparing.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Prostate Brachytherapy Case Volumes by Academic and Nonacademic Practices: Implications for Future Residency Training

Purpose: The use of prostate brachytherapy has continued to decline in the United States. We examined the national practice patterns of both academic and nonacademic practices performing prostate brachytherapy by case volume per year to further characterize the decline and postulate the effect this trend might have on training the next generation of residents. Methods and Materials: Men diagnosed with prostate cancer who had undergone radiation therapy in 2004 to 2012 were identified. The annual brachytherapy case volume at each facility was determined and further categorized into ≤12 cases per year (ie, an average of ≤1 cases per month), 13 to 52 cases per year, and ≥53 cases per year (ie, an average of ≥1 cases per week) in academic practices versus nonacademic practices. Results: In 2004 to 2012, academic practices performing an average of ≤1 brachytherapy cases per month increased from 56.4% to 73.7%. In nonacademic practices, this percentage increased from 60.2% to 77.4% (P<.0001 for both). Practices performing an average of ≥1 cases per week decreased among both academic practices (from 6.7% to 1.5%) and nonacademic practices (from 4.5% to 2.7%). Conclusions: Both academic and nonacademic radiation oncology practices have demonstrated a significant reduction in the use of prostate brachytherapy from 2004 to 2012. With the case volume continuing to decline, it is unclear whether we are prepared to train the next generation of residents in this critical modality.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Secondary Breast Cancer Risk by Radiation Volume in Women With Hodgkin Lymphoma

Purpose: To determine whether the risk of secondary breast cancer (SBC) is reduced in women with Hodgkin lymphoma (HL) treated with smaller field radiation therapy (SFRT) versus mantle field radiation therapy (MRT). Methods and Materials: We used the BC Cancer Agency (BCCA) Lymphoid Cancer Database to identify female patients treated for HL between January 1961 and December 2009. Radiation therapy volumes were categorized as MRT or SFRT, which included involved field, involved site, or involved nodal radiation therapy. SBC risk estimates were compared using competing risk analysis and Fine and Gray multivariable model: MRT ± chemotherapy, SFRT ± chemotherapy, or chemotherapy-only. Results: Of 734 eligible patients, 75% of the living patients have been followed up for more than 10 years, SBC has developed in 54, and 15 have died of breast cancer. The 20-year estimated risks (competing risk cumulative incidence) for SBC differed significantly: MRT 7.5% (95% confidence interval [CI] 4.4%-11.5%), SFRT 3.1% (95% CI 1.0%-7.7%), and chemotherapy-only 2.2% (95% CI 1.0%-4.8%) (P=.01). Using a Fine and Gray model to control for death and patients lost to follow-up, MRT was associated with a higher risk of SBC (hazard ratio [HR] = 2.9; 95% CI 1.4%-6.0%; P=.004) compared with chemotherapy-only and with SFRT (HR = 3.3; 95% CI 1.3%-8.4%; P=.01). SFRT was not associated with a greater risk of SBC compared with chemotherapy-only (HR = 0.87; 95% CI 0.28%-2.66%; P=.80). Conclusion: This study confirms that large-volume MRT is associated with a markedly increased risk of SBC; however, more modern small-volume RT is not associated with a greater risk of SBC than chemotherapy alone.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Delineation of Internal Mammary Nodal Target Volumes in Breast Cancer Radiation Therapy

Purpose: The optimal clinical target volume for internal mammary (IM) node irradiation is uncertain in an era of increasingly conformal volume-based treatment planning for breast cancer. We mapped the location of gross internal mammary lymph node (IMN) metastases to identify areas at highest risk of harboring occult disease. Methods and Materials: Patients with axial imaging of IMN disease were identified from a breast cancer registry. The IMN location was transferred onto the corresponding anatomic position on representative axial computed tomography images of a patient in the treatment position and compared with consensus group guidelines of IMN target delineation. Results: The IMN location in 67 patients with 130 IMN metastases was mapped. The location was in the first 3 intercostal spaces in 102 of 130 nodal metastases (78%), whereas 18 of 130 IMNs (14%) were located caudal to the third intercostal space and 10 of 130 IMNs (8%) were located cranial to the first intercostal space. Of the 102 nodal metastases within the first 3 intercostal spaces, 54 (53%) were located within the Radiation Therapy Oncology Group consensus volume. Relative to the IM vessels, 19 nodal metastases (19%) were located medially with a mean distance of 2.2 mm (SD, 2.9 mm) whereas 29 (28%) were located laterally with a mean distance of 3.6 mm (SD, 2.5 mm). Ninety percent of lymph nodes within the first 3 intercostal spaces would have been encompassed within a 4-mm medial and lateral expansion on the IM vessels. Conclusions: In women with indications for elective IMN irradiation, a 4-mm medial and lateral expansion on the IM vessels may be appropriate. In women with known IMN involvement, cranial extension to the confluence of the IM vein with the brachiocephalic vein with or without caudal extension to the fourth or fifth interspace may be considered provided that normal tissue constraints are met.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Modern Radiation Therapy for Extranodal Nasal-Type NK/T-cell Lymphoma: Risk-Adapted Therapy, Target Volume, and Dose Guidelines from the International Lymphoma Radiation Oncology Group

In the multidisciplinary management of early-stage extranodal natural killer/T-cell lymphoma, nasal type (ENKTCL), with curative intent, radiation therapy is the most efficacious modality and is an essential component of a combined-modality regimen. In the past decade, utilization of upfront radiation therapy and non–anthracycline-based chemotherapy has improved treatment and prognosis. This guideline mainly addresses the heterogeneity of clinical features, principles of risk-adapted therapy, and the role and appropriate design of radiation therapy. Radiation therapy methods (including target volume definition, dose and delivery methods) are crucial for optimizing cure for patients with early-stage ENKTCL. The application of the principles of involved site radiation therapy in this lymphoma entity often leads to a more extended clinical target volume (CTV) than in other lymphoma types because it usually presents with primary tumor invasion, multifocal lesions, or extensive submucosal infiltration beyond the macroscopic disease. The CTV varies across different primary sites and is classified mainly into nasal, nonnasal upper aerodigestive tract (UADT), and extra-UADT entities. This review is a consensus of the International Lymphoma Radiation Oncology Group regarding the approach to radiation therapy, target-volume definition, optimal dose, and dose constraints in ENKTCL treatment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2026

Quantifying market volume sensitivity to material property modifications in polyhydroxybutyrate: A parametric analysis approach

Polyhydroxybutyrate (PHB), a biodegradable biopolymer, represents a promising alternative to petroleum-based thermoplastics. However, despite consistent market growth, PHB faces persistent commercialization challenges that limit widespread adoption. Existing research has focused predominantly on optimizing PHB production processes, leaving a critical gap in understanding which material property modifications would most effectively enhance market competitiveness. This study addresses this gap by systematically analyzing the relationship between polymer material properties and market performance using U.S. market data from 2008 to 2021 for 21 thermoplastic polymers across 19 material properties. We employed principal component regression to identify property modifications that could maximize market volume while reducing CO 2 emissions. Our parametric analysis revealed that two specific material properties – Hardness Shore A and Sheet Extrusion Temperature – significantly influence PHB marketability across different price points. Market simulations demonstrated that a 10% increase in Hardness Shore A could increase PHB market volume by 431.5 million kg while reducing emissions by 188.7 kg CO 2 . A similar 10% increase to Sheet Extrusion Temperature could yield a 297.5 million kg volume increase and a 99.2 kg CO 2 reduction in emissions. Critically, this approach is agnostic to the specific methods required to achieve these property changes, instead providing material scientists with quantitative, data-driven targets for R&D prioritization. Here, this framework offers a novel methodology for evaluating biopolymer competitiveness and supporting strategic decisions to accelerate PHB market adoption and contribute to decarbonization of the plastics industry.

09 BIOMASS FUELS↗
DOE OSTI2016

Finite-volume scheme for anisotropic diffusion

In this paper, we apply a special finite-volume scheme, limited to smooth temperature distributions and Cartesian grids, to test the importance of connectivity of the finite volumes. The area of application is nuclear fusion plasma with field line aligned temperature gradients and extreme anisotropy. We apply the scheme to the anisotropic heat-conduction equation, and compare its results with those of existing finite-volume schemes for anisotropic diffusion. Also, we introduce a general model adaptation of the steady diffusion equation for extremely anisotropic diffusion problems with closed field lines.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Treating network junctions in finite volume solution of transient gas flow models

A finite volume scheme for the numerical solution of a non-isothermal non-adiabatic compressible flow model for gas transportation networks on non-flat topography is introduced. Unlike standard Euler equations, the model takes into account wall friction, variable height and heat transfer between the pipe and the environment which are source terms. The case of one single pipe was considered in a previous reference by the authors, , where a finite volume method with upwind discretization of the flux and source terms has been proposed in order to get a well-balanced scheme. The main goal of the present paper is to go a step further by considering a network of pipes. The main issue is the treatment of junctions for which container-like 2D finite volumes are introduced. The couplings between pipes (1D) and containers (2D) are carefully described and the conservation properties are analyzed. Numerical tests including real gas networks are solved showing the performance of the proposed methodology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Data-driven Whitney forms for structure-preserving control volume analysis

Control volume analysis models physics via the exchange of generalized fluxes between subdomains. Here, we introduce a scientific machine learning framework adopting a partition of unity architecture to identify physically-relevant control volumes, with generalized fluxes between subdomains encoded via Whitney forms. The approach provides a differentiable parameterization of geometry which may be trained in an end-to-end fashion to extract reduced models from full field data while exactly preserving physics. The architecture admits a data-driven finite element exterior calculus allowing discovery of mixed finite element spaces with closed form quadrature rules. An equivalence between Whitney forms and graph networks reveals that the geometric problem of control volume learning is equivalent to an unsupervised graph discovery problem. The framework is developed for manifolds in arbitrary dimension, with examples provided for H(div) problems in $\mathbb{R}$ establishing convergence and structure preservation properties. Finally, we consider a lithium-ion battery problem where we discover a reduced finite element space encoding transport pathways from high-fidelity microstructure resolved simulations. The approach reduces the 5.89M finite element simulation to 136 elements while reproducing pressure to under 0.1% error and preserving conservation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Shear band velocity and activation volume during shear deformation by acoustic emission in a Zr-based bulk metallic glass

Here, an analysis is presented for the shear band velocity of plastic deformation and activation volume of the shear transformation zone (STZ) in a Zr 60 Cu 30 Al 10 bulk metallic glass (BMG). Compared to the values calculated by the stick-slip model, the values of shear band velocity calculated after optimization by the acoustic emission technique are much larger than those reported previously. Plastic flow in BMGs is found to be described by a power-law correlation between the maximum velocity of the shear band and the strain rates. Combining the free volume theory and the STZ theory, the relationship between the volume change in the STZ and the shear band velocity is derived as $Ω=A$(27–ln$v/l$). The value of A, which is a material dependent constant, is 5.43 × 10 –3 for the current BMG at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Effect of activation volume on the defect-induced superconductivity in semiconducting superlattices

We firstly verify our transition-state approaches by comparing our preliminary calculations for electronic transport resistance with previous available measurements in the heterostructure of semiconducting materials (PbTe/PbS). After the intensive computations, we illustrate the effect of activation volume and energy on the possible superconducting transition temperatures for superconducting interfaces in semiconducting superlattices (PbTe/PbS). The quantum chemistry approach we adopt has been successfully treated the defect-induced critical transport of many condensed electrons. Our results suggest that tuning activation volume is the efficient way to enhance the superconducting temperature. - Graphical abstract: Particles on the surface experience atomic forces equal to the negative gradient of the surface. B is the activated state and a transition is from A to C. Highlights: Black-Right-Pointing-Pointer Use quantum chemistry to capture the transition of PbTe/PbS-superconductors. Black-Right-Pointing-Pointer Activation energy and volume are crucial to the superconducting temperature. Black-Right-Pointing-Pointer Defect-induced interface superconductivity can be studied via our approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Influence of temperature on the lattice misfit and elastic moduli of a Ni based single crystal superalloy with high volume fraction of γ′ phase

Highlights: • The variation of the lattice misfit with temperature in a Ni based single-crystal superalloy with high volume fraction of γ' phase was determined by high-temperature X-ray diffraction (HT-XRD) technique at temperatures between 25 °C and 1200 °C. • When the temperature was higher than 1100 °C, the γ' phase obviously dissolved, leading to a lower content of Mo and Re in the γ phase, and then resulted in a smaller absolute value of the lattice misfit. • The contribution of dissolution of γ′ phase to the reduction of the misfit increased with rising temperature and reached 29.5% at 1200 °C. • When the temperature exceeded 1100 °C, the difference of elastic moduli of γ and γ′ phases increased with rising temperature was attributed to the elastic modulus of γ phase decreased significantly. - Abstract: The variation of the lattice parameter with temperature in a Ni based single-crystal superalloy with high volume fraction of γ′ phase IC32 was determined by high-temperature X-ray diffraction (HT-XRD) technique at temperatures between 25 °C and 1200 °C. The effects of the temperature, especially the ultra-high temperature (beyond 1100 °C), on lattice misfit, elastic moduli, γ′ volume fraction and composition of γ, γ′ phases were investigated in this study. The results show that the absolute value of lattice misfit first increased and then decreased with increasing temperature and reached the maximum of 0.53% at 1100 °C. When the temperature was higher than 1100 °C, the γ′ precipitate obviously dissolved, leading to a lower content of Mo and Re in the γ phase, and then resulted in a smaller absolute value of lattice misfit. The contribution of dissolution of γ′ phase to the reduction of the misfit increased with rising temperature and reached 29.5% at 1200 °C. Moreover, when the temperature was above 1100 °C, the elastic moduli of the γ phase and alloy decreased significantly, while this phenomenon was not observed in the γ′ phase.

36 MATERIALS SCIENCE↗