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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Computed Tomography Number Changes Observed During Computed Tomography–Guided Radiation Therapy for Head and Neck Cancer

Purpose: To investigate CT number (CTN) changes in gross tumor volume (GTV) and organ at risk (OAR) according to daily diagnostic-quality CT acquired during CT-guided intensity modulated radiation therapy for head and neck cancer (HNC) patients. Methods and Materials: Computed tomography scans acquired using a CT-on-rails during daily CT-guided intensity modulated radiation therapy for 15 patients with stage II to IVa squamous cell carcinoma of the head and neck were analyzed. The GTV, parotid glands, spinal cord, and nonspecified tissue were generated on each selected daily CT. The changes in CTN distributions and the mean and mode values were collected. Pearson analysis was used to assess the correlation between the CTN change, organ volume reduction, and delivered radiation dose. Results: Volume and CTN changes for GTV and parotid glands can be observed during radiation therapy delivery for HNC. The mean (±SD) CTNs in GTV and ipsi- and contralateral parotid glands were reduced by 6 ± 10, 8 ± 7, and 11 ± 10 Hounsfield units, respectively, for all patients studied. The mean CTN changes in both spinal cord and nonspecified tissue were almost invisible (<2 Hounsfield units). For 2 patients studied, the absolute mean CTN changes in GTV and parotid glands were strongly correlated with the dose delivered (P<.001 and P<.05, respectively). For the correlation between CTN reductions and delivered isodose bins for parotid glands, the Pearson coefficient varied from −0.98 (P<.001) in regions with low-dose bins to 0.96 (P<.001) in high-dose bins and were patient specific. Conclusions: The CTN can be reduced in tumor and parotid glands during the course of radiation therapy for HNC. There was a fair correlation between CTN reduction and radiation doses for a subset of patients, whereas the correlation between CTN reductions and volume reductions in GTV and parotid glands were weak. More studies are needed to understand the mechanism for the radiation-induced CTN changes.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Real-Time 3D Image Guidance Using a Standard LINAC: Measured Motion, Accuracy, and Precision of the First Prospective Clinical Trial of Kilovoltage Intrafraction Monitoring–Guided Gating for Prostate Cancer Radiation Therapy

Purpose: Kilovoltage intrafraction monitoring (KIM) is a new real-time 3-dimensional image guidance method. Unlike previous real-time image guidance methods, KIM uses a standard linear accelerator without any additional equipment needed. The first prospective clinical trial of KIM is underway for prostate cancer radiation therapy. In this paper we report on the measured motion accuracy and precision using real-time KIM-guided gating. Methods and Materials: Imaging and motion information from the first 200 fractions from 6 patient prostate cancer radiation therapy volumetric modulated arc therapy treatments were analyzed. A 3-mm/5-second action threshold was used to trigger a gating event where the beam is paused and the couch position adjusted to realign the prostate to the treatment isocenter. To quantify the in vivo accuracy and precision, KIM was compared with simultaneously acquired kV/MV triangulation for 187 fractions. Results: KIM was successfully used in 197 of 200 fractions. Gating events occurred in 29 fractions (14.5%). In these 29 fractions, the percentage of beam-on time, the prostate displacement was >3 mm from the isocenter position, reduced from 73% without KIM to 24% with KIM-guided gating. Displacements >5 mm were reduced from 16% without KIM to 0% with KIM. The KIM accuracy was measured at <0.3 mm in all 3 dimensions. The KIM precision was <0.6 mm in all 3 dimensions. Conclusions: Clinical implementation of real-time KIM image guidance combined with gating for prostate cancer eliminates large prostate displacements during treatment delivery. Both in vivo KIM accuracy and precision are well below 1 mm.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Vaginal Dose Is Associated With Toxicity in Image Guided Tandem Ring or Ovoid-Based Brachytherapy

Purpose: To calculate vaginal doses during image guided brachytherapy with volume-based metrics and correlate with long-term vaginal toxicity. Methods and Materials: In this institutional review board–approved study, institutional databases were searched to identify women undergoing computed tomography and/or magnetic resonance–guided brachytherapy at the Duke Cancer Center from 2009 to 2015. All insertions were contoured to include the vagina as a 3-dimensional structure. All contouring was performed on computed tomography or magnetic resonance imaging and used a 0.4-cm fixed brush to outline the applicator and/or packing, expanded to include any grossly visible vagina. The surface of the cervix was specifically excluded from the contour. High-dose-rate (HDR) and low-dose-rate (LDR) doses were converted to the equivalent dose in 2-Gy fractions using an α/β of 3 for late effects. The parameters D0.1cc, D1cc, and D2cc were calculated for all insertions and summed with prior external beam therapy. Late and subacute toxicity to the vagina were determined by the Common Terminology Criteria for Adverse Events version 4.0 and compared by the median and 4th quartile doses, via the log-rank test. Univariate and multivariate hazard ratios were calculated via Cox regression. Results: A total of 258 insertions in 62 women who underwent definitive radiation therapy including brachytherapy for cervical (n=48) and uterine cancer (n=14) were identified. Twenty HDR tandem and ovoid, 32 HDR tandem and ring, and 10 LDR tandem and ovoid insertions were contoured. The median values (interquartile ranges) for vaginal D0.1cc, D1cc, and D2cc were 157.9 (134.4-196.53) Gy, 112.6 (96.7-124.6) Gy, and 100.5 (86.8-108.4) Gy, respectively. At the 4th quartile cutoff of 108 Gy for D2cc, the rate of late grade 1 toxicity at 2 years was 61.2% (95% confidence interval [CI] 43.0%-79.4%) below 108 Gy and 83.9% (63.9%-100%) above (P=.018); grade 2 or greater toxicity was 36.2% (95% CI 15.8%-56.6%) below 108 Gy and 70.7% (95% CI 45.2%-96.2%) above (P=.004); and grade 3 or worse toxicity was 9.9% (95% CI 0.0%-23.6%) below 108 Gy and 30.0% (95% CI 4.7%-55.3%) above (P=.025). This association was maintained on multivariate analysis, independent of covariates such as applicator type, age, and dose rate. Conclusions: Vaginal dose was associated with all grades of vaginal toxicity. Confirmation at other sites using this methodology will be necessary to establish reproducibility; however, the integration of routine calculation of vaginal dose may be warranted.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Prospective Study Delivering Simultaneous Integrated High-dose Tumor Boost (≤70 Gy) With Image Guided Adaptive Radiation Therapy for Radical Treatment of Localized Muscle-Invasive Bladder Cancer

Purpose: Image guided adaptive radiation therapy offers individualized solutions to improve target coverage and reduce normal tissue irradiation, allowing the opportunity to increase the radiation tumor dose and spare normal bladder tissue. Methods and Materials: A library of 3 intensity modulated radiation therapy plans were created (small, medium, and large) from planning computed tomography (CT) scans performed at 30 and 60 minutes; treating the whole bladder to 52 Gy and the tumor to 70 Gy in 32 fractions. A “plan of the day” approach was used for treatment delivery. A post-treatment cone beam CT (CBCT) scan was acquired weekly to assess intrafraction filling and coverage. Results: A total of 18 patients completed treatment to 70 Gy. The plan and treatment for 1 patient was to 68 Gy. Also, 1 patient's plan was to 70 Gy but the patient was treated to a total dose of 65.6 Gy because dose-limiting toxicity occurred before dose escalation. A total of 734 CBCT scans were evaluated. Small, medium, and large plans were used in 36%, 48%, and 16% of cases, respectively. The mean ± standard deviation rate of intrafraction filling at the start of treatment (ie, week 1) was 4.0 ± 4.8 mL/min (range 0.1-19.4) and at end of radiation therapy (ie, week 5 or 6) was 1.1 ± 1.6 mL/min (range 0.01-7.5; P=.002). The mean D{sub 98} (dose received by 98% volume) of the tumor boost and bladder as assessed on the post-treatment CBCT scan was 97.07% ± 2.10% (range 89.0%-104%) and 99.97% ± 2.62% (range 96.4%-112.0%). At a median follow-up period of 19 months (range 4-33), no muscle-invasive recurrences had developed. Two patients experienced late toxicity (both grade 3 cystitis) at 5.3 months (now resolved) and 18 months after radiation therapy. Conclusions: Image guided adaptive radiation therapy using intensity modulated radiation therapy to deliver a simultaneous integrated tumor boost to 70 Gy is feasible, with acceptable toxicity, and will be evaluated in a randomized trial.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Five-Year Biochemical Results, Toxicity, and Patient-Reported Quality of Life After Delivery of Dose-Escalated Image Guided Proton Therapy for Prostate Cancer

Purpose: To report clinical outcomes in patients treated with image guided proton therapy (PT) for localized prostate cancer. Methods and Materials: The medical records of 1327 men were reviewed. Each man was enrolled on an outcomes tracking study. Dual enrollment on a prospective clinical trial was allowed. Each patient was treated for localized prostate cancer with PT at our institution between 2006 and 2010. Ninety-eight percent of patients received 78 Gy (radiobiological equivalent [RBE]) or higher; 18% received androgen deprivation therapy (ADT). The 5-year freedom from biochemical progression (FFBP), distant metastasis-free survival, and cause-specific survival rates are reported for each risk group. Data on patient-reported quality of life and high-grade toxicities were prospectively collected and reported. A multivariate analysis was performed to identify clinical predictors of biochemical failure and urologic toxicity. Results: The median follow-up time was 5.5 years. The 5-year FFBP rates were 99%, 94%, and 74% in low-risk, intermediate-risk, and high-risk patients, respectively. The actuarial 5-year rates of late grade 3+ Common Terminology Criteria for Adverse Events, version 4.0, gastrointestinal (GI) and genitourinary (GU) toxicity were 0.6% and 2.9%, respectively. Multivariate analysis showed a significant correlation between grade 3+ GU toxicity and pretreatment prostate reductive procedures (P<.0001), prostate volume (P=.0085), pretreatment α-blockers (P=.0067), diabetes (P=.0195), and dose–volume histogram parameters (P=.0208). The median International Prostate Symptom Scores pretreatment scores and scores at 5 years after treatment were 7 and 7, respectively. The mean Expanded Prostate Cancer Index Composite (EPIC) scores significantly declined for sexual summary for patients not receiving ADT (from 67 to 53) between baseline and 5 years. Conclusions: Image guided PT provided excellent biochemical control rates for patients with localized prostate cancer. The actuarial rates of high-grade toxicity were low after PT. From pretreatment to 5 years of follow-up, a significant decline was found only in mean EPIC sexual summary scores. Prospective clinical studies are needed to determine the comparative effectiveness of PT and other radiation treatment strategies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Magnetic Resonance Image Guided Radiation Therapy for External Beam Accelerated Partial-Breast Irradiation: Evaluation of Delivered Dose and Intrafractional Cavity Motion

Purpose: To use magnetic resonance image guided radiation therapy (MR-IGRT) for accelerated partial-breast irradiation (APBI) to (1) determine intrafractional motion of the breast surgical cavity; and (2) assess delivered dose versus planned dose. Methods and Materials: Thirty women with breast cancer (stages 0-I) who underwent breast-conserving surgery were enrolled in a prospective registry evaluating APBI using a 0.35-T MR-IGRT system. Clinical target volume was defined as the surgical cavity plus a 1-cm margin (excluding chest wall, pectoral muscles, and 5 mm from skin). No additional margin was added for the planning target volume (PTV). A volumetric MR image was acquired before each fraction, and patients were set up to the surgical cavity as visualized on MR imaging. To determine the delivered dose for each fraction, the electron density map and contours from the computed tomography simulation were transferred to the pretreatment MR image via rigid registration. Intrafractional motion of the surgical cavity was determined by applying a tracking algorithm to the cavity contour as visualized on cine MR. Results: Median PTV volume was reduced by 52% when using no PTV margin compared with a 1-cm PTV margin used conventionally. The mean (± standard deviation) difference between planned and delivered dose to the PTV (V95) was 0.6% ± 0.1%. The mean cavity displacement in the anterior–posterior and superior–inferior directions was 0.6 ± 0.4 mm and 0.6 ± 0.3 mm, respectively. The mean margin required for at least 90% of the cavity to be contained by the margin for 90% of the time was 0.7 mm (5th-95th percentile: 0-2.7 mm). Conclusion: Minimal intrafractional motion was observed, and the mean difference between planned and delivered dose was less than 1%. Assessment of efficacy and cosmesis of this MR-guided APBI approach is under way.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Three-Dimensional Dosimetric Validation of a Magnetic Resonance Guided Intensity Modulated Radiation Therapy System

Purpose: To validate the dosimetric accuracy of a commercially available magnetic resonance guided intensity modulated radiation therapy (MRgIMRT) system using a hybrid approach: 3-dimensional (3D) measurements and Monte Carlo calculations. Methods and Materials: We used PRESAGE radiochromic plastic dosimeters with remote optical computed tomography readout to perform 3D high-resolution measurements, following a novel remote dosimetry protocol. We followed the intensity modulated radiation therapy commissioning recommendations of American Association of Physicists in Medicine Task Group 119, adapted to incorporate 3D data. Preliminary tests (“AP” and “3D-Bands”) were delivered to 9.5-cm usable diameter cylindrical PRESAGE dosimeters to validate the treatment planning system (TPS) for nonmodulated deliveries; assess the sensitivity, uniformity, and rotational symmetry of the PRESAGE dosimeters; and test the robustness of the remote dosimetry protocol. Following this, 4 clinical MRgIMRT plans (“MultiTarget,” “Prostate,” “Head/Neck,” and “C-Shape”) were measured using 13-cm usable diameter PRESAGE dosimeters. For all plans, 3D-γ (3% or 3 mm global, 10% threshold) passing rates were calculated and 3D-γ maps were examined. Point doses were measured with an IBA-CC01 ionization chamber for validation of absolute dose. Finally, by use of an in-house-developed, GPU-accelerated Monte Carlo algorithm (gPENELOPE), we independently calculated dose for all 6 Task Group 119 plans and compared against the TPS. Results: For PRESAGE measurements, 3D-γ analysis yielded passing rates of 98.7%, 99.2%, 98.5%, 98.0%, 99.2%, and 90.7% for AP, 3D-Bands, MultiTarget, Prostate, Head/Neck, and C-Shape, respectively. Ion chamber measurements were within an average of 0.5% (±1.1%) from the TPS dose. Monte Carlo calculations demonstrated good agreement with the TPS, with a mean 3D-γ passing rate of 98.5% ± 1.9% using a stricter 2%/2-mm criterion. Conclusions: We have validated the dosimetric accuracy of a commercial MRgIMRT system using high-resolution 3D techniques. We have demonstrated for the first time that hybrid 3D remote dosimetry is a comprehensive and feasible approach to commissioning MRgIMRT. This may provide better sensitivity in error detection compared with standard 2-dimensional measurements and could be used when implementing complex new magnetic resonance guided radiation therapy technologies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Attention Guided Lymph Node Malignancy Prediction in Head and Neck Cancer

Accurate lymph node (LN) malignancy classification is essential for treatment target identification in head and neck cancer (HNC) radiation therapy. Given the constraints imposed by relatively small sample sizes in real-world medical applications, to classify LN malignancy status accurately, we proposed an attention-guided classification (AGC) scheme that (1) incorporates human knowledge (ie, LN contours) into model training to guide model’s “learning” direction, alleviating the critical requirement of large training samples by deep learning approaches; and (2) does not require accurate delineation of LNs in the inference stage but can highlight the discriminative region nearby the LN, which is important for malignancy determination.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Physics-guided logistic classification for tool life modeling and process parameter optimization in machining

This paper describes a physics-guided logistic classification method for tool life modeling and process parameter optimization in machining. Tool life is modeled using a classification method since the exact tool life cannot be measured in a typical production environment where tool wear can only be directly measured when the tool is replaced. Here, in this study, laboratory tool wear experiments are used to simulate tool wear data normally collected during part production. Two states are defined: tool not worn (class 0) and tool worn (class 1). The non-linear reduction in tool life with cutting speed is modeled by applying a logarithmic transformation to the inputs for the logistic classification model. A method for interpretability of the logistic model coefficients is provided by comparison with the empirical Taylor tool life model. The method is validated using tool wear experiments for milling. Results show that the physics-guided logistic classification method can predict tool life using limited datasets. A method for pre-process optimization of machining parameters using a probabilistic machining cost model is presented. The proposed method offers a robust and practical approach to tool life modeling and process parameter optimization in a production environment.

Machine learning↗
DOE OSTI2013

Volumetric-modulated arc therapy (RapidArc) vs. conventional fixed-field intensity-modulated radiotherapy for {sup 18}F-FDG-PET-guided dose escalation in oropharyngeal cancer: A planning study

Fluorine-18-fluorodeoxyglucose-positron emission tomography ({sup 18}F-FDG-PET)–guided focal dose escalation in oropharyngeal cancer may potentially improve local control. We evaluated the feasibility of this approach using volumetric-modulated arc therapy (RapidArc) and compared these plans with fixed-field intensity-modulated radiotherapy (IMRT) focal dose escalation plans. Materials and methods: An initial study of 20 patients compared RapidArc with fixed-field IMRT using standard dose prescriptions. From this cohort, 10 were included in a dose escalation planning study. Dose escalation was applied to {sup 18}F-FDG-PET–positive regions in the primary tumor at dose levels of 5% (DL1), 10% (DL2), and 15% (DL3) above standard radical dose (65 Gy in 30 fractions). Fixed-field IMRT and double-arc RapidArc plans were generated for each dataset. Dose-volume histograms were used for plan evaluation and comparison. The Paddick conformity index (CI{sub Paddick}) and monitor units (MU) for each plan were recorded and compared. Both IMRT and RapidArc produced clinically acceptable plans and achieved planning objectives for target volumes. Dose conformity was significantly better in the RapidArc plans, with lower CI{sub Paddick} scores in both primary (PTV1) and elective (PTV2) planning target volumes (largest difference in PTV1 at DL3; 0.81 ± 0.03 [RapidArc] vs. 0.77 ± 0.07 [IMRT], p = 0.04). Maximum dose constraints for spinal cord and brainstem were not exceeded in both RapidArc and IMRT plans, but mean doses were higher with RapidArc (by 2.7 ± 1 Gy for spinal cord and 1.9 ± 1 Gy for brainstem). Contralateral parotid mean dose was lower with RapidArc, which was statistically significant at DL1 (29.0 vs. 29.9 Gy, p = 0.01) and DL2 (29.3 vs. 30.3 Gy, p = 0.03). MU were reduced by 39.8–49.2% with RapidArc (largest difference at DL3, 641 ± 94 vs. 1261 ± 118, p < 0.01). {sup 18}F-FDG-PET–guided focal dose escalation in oropharyngeal cancer is feasible with RapidArc. Compared with conventional fixed-field IMRT, RapidArc can achieve better dose conformity, improve contralateral parotid sparing, and uses fewer MU.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

Image-guided intensity-modulated radiotherapy for prostate cancer: Dose constraints for the anterior rectal wall to minimize rectal toxicity

Rectal adverse events (AEs) are a major concern with definitive radiotherapy (RT) treatment for prostate cancer. The anterior rectal wall is at the greatest risk of injury as it lies closest to the target volume and receives the highest dose of RT. This study evaluated the absolute volume of anterior rectal wall receiving a high dose to identify potential ideal dose constraints that can minimize rectal AEs. A total of 111 consecutive patients with Stage T1c to T3a N0 M0 prostate cancer who underwent image-guided intensity-modulated RT at our institution were included. AEs were graded according to the Common Terminology Criteria for Adverse Events, version 4.0. The volume of anterior rectal wall receiving 5 to 80 Gy in 2.5-Gy increments was determined. Multivariable Cox regression models were used to identify cut points in these volumes that led to an increased risk of early and late rectal AEs. Early AEs occurred in most patients (88%); however, relatively few of them (13%) were grade ≥2. At 5 years, the cumulative incidence of late rectal AEs was 37%, with only 5% being grade ≥2. For almost all RT doses, we identified a threshold of irradiated absolute volume of anterior rectal wall above which there was at least a trend toward a significantly higher rate of AEs. Most strikingly, patients with more than 1.29, 0.73, or 0.45 cm{sup 3} of anterior rectal wall exposed to radiation doses of 67.5, 70, or 72.5 Gy, respectively, had a significantly increased risk of late AEs (relative risks [RR]: 2.18 to 2.72; p ≤ 0.041) and of grade ≥ 2 early AEs (RR: 6.36 to 6.48; p = 0.004). Our study provides evidence that definitive image-guided intensity-modulated radiotherapy (IG-IMRT) for prostate cancer is well tolerated and also identifies dose thresholds for the absolute volume of anterior rectal wall above which patients are at greater risk of early and late complications.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2017

Evaluation of commercial nickel-phosphorus coating for ultracold neutron guides using a pinhole bottling method

We report on the evaluation of commercial electroless nickel phosphorus (NiP) coatings for ultracold neutron (UCN) transport and storage. The material potential of 50μm thick NiP coatings on stainless steel and aluminum substrates was measured to be V F =213(5.2)neV using the time-of-flight spectrometer ASTERIX at the Lujan Center. The loss per bounce probability was measured in pinhole bottling experiments carried out at ultracold neutron sources at Los Alamos Neutron Science Center and the Institut Laue-Langevin. For these tests a new guide coupling design was used to minimize gaps between the guide sections. The observed UCN loss in the bottle was interpreted in terms of an energy independent effective loss per bounce, which is the appropriate model when gaps in the system and upscattering are the dominate loss mechanisms, yielding a loss per bounce of 1.3(1)×10 –4 . In conclusion, we also present a detailed discussion of the pinhole bottling methodology and an energy dependent analysis of the experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Study of light backgrounds from relativistic electrons in air light-guides

The MOLLER experiment proposed at the Thomas Jefferson National Accelerator Facility plans a precision low energy determination of the weak mixing angle via the measurement of the parity-violating asymmetry in the scattering of high energy longitudinally polarized electrons from electrons bound in a liquid hydrogen target (Moller scattering). A relative measure of the scattering rate is planned to be obtained by intercepting the Moller scattered electrons with a circular array of thin fused silica tiles attached to air light guides, which facilitate the transport of Cherenkov photons generated within the tiles to photomultiplier tubes (PMTs). The scattered flux will also pass through the light guides of downstream tiles, generating additional Cherenkov as well as scintillation light and is a potential background. In order to estimate the rate of these backgrounds, a gas-filled tube detector was designed and deployed in an electron beam at the MAMI facility at Johannes Gutenberg University, Mainz, Germany. Described in this paper is the design of a detector to measure separately the scintillation and Cherenkov responses of gas mixtures from relativistic electrons, the results of studies of several gas mixtures with comparisons to simulations, and conclusions about the implications for the design of the MOLLER detector apparatus.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements

In this work, we integrate a deep machine learning (ML) method with first-principles calculations to efficiently search for the energetically favorable ternary compounds. Using La–Si–P as a prototype system, we demonstrate that ML-guided first-principles calculations can efficiently explore crystal structures and their relative energetic stabilities, thus greatly accelerate the pace of material discovery. A number of new La–Si–P ternary compounds with formation energies less than 30 meV/atom above the known ternary convex hull are discovered. Among them, the formation energies of La 5 SiP 3 and La 2 SiP phases are only 2 and 10 meV/atom, respectively, above the convex hull. These two compounds are dynamically stable with no imaginary phonon modes. Moreover, by replacing Si with heavier-group 14 elements in the eight lowest-energy La–Si–P structures from our ML-guided predictions, a number of low-energy La–X–P phases (X = Ge, Sn, Pb) are predicted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Machine Learning-Guided Exploration of Ternary Metal Borohydrides

We employ deep machine learning (ML) combined with first-principles calculations to explore energetically favorable ternary metal borohydrides. Using La–B–H as a prototype system, we demonstrate that iteratively trained ML models can efficiently screen hundreds of thousands of hypothetical structures and accurately select a small fraction of promising structures and compositions for further studies by first-principles calculations. Such an ML-guided approach dramatically accelerates the pace of materials discovery. A number of new La–B–H ternary compounds with formation energies within 100 meV/atom above the known ternary convex hull are discovered, including a known stable La(BH 4 ) 3 phase. Moreover, by replacing La with Group 1, 2, 3, 13, and 14 elements in the four lowest-energy La–B–H structures from our ML-guided predictions, several low-energy X–B-H (X = Mg, Ca, Sr, Ba, Sc, Y, Ac, Al, Ga, In, Si, Ge, Sn, Pb) compounds are predicted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Guided Self-Assembly and Control of Vortices in Ensembles of Active Magnetic Rollers

Active magnetic colloids are capable of rich collective behavior and complex self-organization. The interplay between short- and long-range interactions taking place away from equilibrium often results in a spontaneous formation of localized dynamic microstructures. Here we report a method for guided self-assembly and control of self-organized colloidal vortices emerging in a ferromagnetic particle ensemble energized by a uniaxial alternating (ac) magnetic field. The structure of a vortex composed of rolling magnetic particles can be stabilized and manipulated by means of an additional strongly localized alternating magnetic field provided by a minicoil. By tuning the parameters of the localized field, we effectively control the dimensions and particle number density in the vortex. We find that the roller vortex self-organization is assisted by field-induced magnetic "steering" rather than magnetic field gradients and is only possible while the system is in the active (magnetic rollers) state. In this work, we demonstrate that parameters of the emergent vortex are efficiently tuned by a phase shift between alternating magnetic fields. Overall, the method for assisted self-organization of rolling magnetic colloids into a vortex with on-demand characteristics suggests a new tool for active matter control and manipulation that may lead to a development of new approaches toward the guided microscopic transport in active particle systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electrolyte Design for Silicon-Based Li-Ion Battery Guided by Chemical Reactivity of Solvents with a Model Silicon Anode

Here, the use of a model compound trimethylsilyllithium was demonstrated to study the chemical reactions of electrolyte with as a principal guide to design electrolyte for silicon-based Li-ion battery. Me 3 Si - anion initiates ring-opening polymerization of EC leading to the formation of poly(ethylene ether carbonate), which subsequently defragments into oligomers and dissolves in electrolyte. FEC was found to react differently, generating LiF and vinylene carbonate (VC). Further reaction of VC with Me 3 SiLi generated poly(hydroxymethylene), which is a nonsoluble polymer and the critical SEI component. The insights from this study have guided the new electrolyte design for the Si-based battery.

25 ENERGY STORAGE↗