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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mechanical behavior and texture evolution of WE43 magnesium-rare earth alloy in Split-Hopkinson Pressure Bar and Taylor Impact Cylinder Testing

Mechanical behavior and texture evolution of Mg rare-earth alloy WE43 is investigated for strain-rates 10 -3 /s to upwards of 10 5 /s for the two material conditions - as-cast (AC) and T6 age hardened, rolled plate (RT6). The high strain-rate behavior is tested using both Taylor cylinder impact tests (TC) and split Hopkinson pressure bar tests (SHB) and bulk textures are obtained using neutron diffraction. Unlike the quasi-static strained material, AC and RT6 SHB retained high hardening rates throughout the test, even up to 30% true strain. Moreover, the high strain-rate data revealed that the RT6 material has a much higher strength than the AC material, but similar hardening rates despite significantly different initial texture. The flow stress near yield increased up to I 0% for RT6 and up to 30% for AC as the strain-rate increased six orders of magnitude from quasi-static rates 10 -3 /s to 10 3 /s. Neither material exhibited significant plastic anisotropy over the broad range of strain rates, despite the fact that the RT6 material had a moderately strong initial texture. In the TC tests, the geometric cross-sectional changes and texture along the cylinder from the cylindrical sample foot to head are measured and from the neutron diffraction texture analysis, upper-bound estimates of twin volume fraction are obtained as well as dislocation density from analyzing diffraction peak broadening. Recorded geometrical changes along several loading directions show that the material has deformed remarkably homogeneously under impact. Analysis of deformed textures indicates that {101¯2} extension deformation twinning occurred in the RT6 condition over the range of strain rates, with an upper bound estimate of 40% twin volume fraction for approximately 0.10-0.25 true strain. The peak texture components after the impact have their c-axes closely aligned with the impact direction. As a result, these observations are presented and rationalized in the paper.

42 ENGINEERING↗
DOE OSTI2025

Reducing Mass of Steel Auto Bodies using Thin Advanced High Strength Steel with Carbon-Fiber Reinforced Epoxy

Diversitak, a company based in Detroit, MI, has developed a proprietary, low specific gravity, carbon fiber-reinforced epoxy (CFRE) under U.S. patent number 9,963,58832. Preliminary testing on this new material conducted in collaboration with ArcelorMittal Steel Company proved out the CFRE concept. A thin layer of this CFRE was applied to a stamped sheet of steel with residual stamping oils from a mill, in a time corresponding to automotive processing (e.g., ~15 seconds), and processed following automotive e-coat procedures (phosphating + 175–200°C heating), to complete the curing. No problems with adherence or performance were noted. While the CFRE does add weight to a thin gauge steel panel, it weighs much less than what is displaced by using thicker conventional mild steel gauges. The application of the coating showed a significant increased dent resistance, oil canning resistance, and part stiffness.This current two-year project was designed to mature this new technology to near manufacturing readiness to reduce the weight of a vehicle and lower the cost of weight reduction. The process involves the use of thinner gauge steels than are currently used. The collaborative development team included two industrial manufacturers: Diversitak and ArcelorMittal Steel Company; LightMAT; and two National Laboratories: Oak Ridge National Laboratory (ORNL) and Idaho National Laboratory (INL). The team developed a new manufacturing process to reduce the weight of a vehicle and lower the cost of weight reduction, as well as a better understanding of how to apply the coating so that it will perform to a high standard in-service. The team also performed an in-depth study to determine the long-term durability of the materials manufactured using this technology and well-known automotive industry standard tests.The overall process involved stiffening the thinner gauge steel by applying the CFRE on only one side. To accomplish this goal, the optimal reinforcement fiber length and fiber concentration was first determined. This was followed by measuring the coefficient of thermal expansion (CTE) in all three directions, so it could be fed into manufacturing models and methods for rapidly and inexpensively applying the coating. This was followed by panel level evaluations of the coating and steel combination, and then by full part demonstration of the technology on door panels. The final step was corrosion testing of the parts.ArcelorMittal characterized the advanced high strength steel (AHSS) (e.g., metallurgy-heat treatment for required AHSS properties as a function of the sheet thickness, state of internal stress) and quantified CFRE adhesion to the steel as a function of sheet preparation (e.g., rolling and stamping).ORNL optimized the fiber length, fiber concentration, and coating thickness for best vehicle function and performance at the least cost. Along with the suppliers, ORNL developed a durable CFRE application process (e.g., gun material, design, robotic dispensing process) and identified the adhesion stability of the CFRE during process holding. An approach to ensure that application/curing timing conforms to conventional assembly line speed and plant cycle times was determined. ORNL also determined the CTE of the material in all three directions and performed material scanning electron microscopy (SEM) analyses.INL characterized the corrosion properties of the steel panels coated with CFRE. The panels were investigated for corrosion resistance and stability as replacement materials used in automotive body panels to reduce mass. The coupons tested at INL were supplied by Diversitak after an optimized CFRE formulation was achieved in the already coated form for corrosion testing.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Transcriptomic Analysis Reveals Novel Regulators of the Scots Pine Stilbene Pathway

Stilbenes accumulate in Scots pine heartwood where they have important roles in protecting wood from decaying fungi. They are also part of active defense responses, and their production is induced by different (a)biotic stressors. The specific transcriptional regulators as well as the enzyme responsible for activating the stilbene precursor cinnamate in the pathway are still unknown. UV-C radiation was the first discovered artificial stress activator of the pathway. Here, we describe a large-scale transcriptomic analysis of pine needles in response to UV-C and treatment with translational inhibitors, both activating the transcription of stilbene pathway genes. We used the data to identify putative candidates for the missing CoA ligase and for pathway regulators. We further showed that the pathway is transcriptionally activated by phosphatase inhibitor, ethylene and jasmonate treatments, as in grapevine, and that the stilbene synthase promoter retains its inducibility in some of the tested conditions in Arabidopsis, a species that normally does not synthesize stilbenes. Shared features between gymnosperm and angiosperm regulation and partially retained inducibility in Arabidopsis suggest that pathway regulation occurs not only via ancient stress-response pathway(s) but also via species-specific regulators. Understanding which genes control the biosynthesis of stilbenes in Scots pine aids breeding of more resistant trees.

4-Coumarate-CoA ligase↗
DOE OSTI2021

Experimental investigation of the short-term creep recovery of hardened cement paste at micrometre length scale

This paper presents an experimental investigation on the short-term creep recovery of cement paste at micrometre length scale. Micro-cantilever beams were fabricated and tested with 8 different loading series using the nanoindenter. It is found that cement pastes show high recovery ratios (>80%) even subjected to very high stress levels. Relatively lower recovery ratios and non-linear creep were also observed for w/c 0.4 samples under high stress levels. A good agreement is found between the results predicted using the linear superposition principle and the experimental results except for the measured non-linear creep in w/c 0.4 samples. It is suggested that the short-term creep recovery may be associated with the microscale stress redistribution or the reversible internal water movement. The observed non-linear creep under the highest stress level may be due to the higher density of microcracks generated during the loading stage, which may further promote the water transfer.

36 MATERIALS SCIENCE↗
DOE OSTI2020

On the fatigue crack growth behavior of Ti–10V–2Fe–3Al in gaseous hydrogen

Here, the fatigue crack growth behavior of Ti–10V–2Fe–3Al in gaseous hydrogen (H 2 ) was assessed through comparative experiments conducted in laboratory air and 8.3 MPa H 2 . The measured fatigue crack growth rate (da/dN) versus applied stress intensity factor range (ΔK) relationships and observed fracture morphologies for laboratory air and H 2 were comparable up to ΔK ≈ 6.9 MPa√m, when tested at a load ratio of 0.1 and frequency of 10 Hz. At higher ΔK values, significant crack deflection and subsequent catastrophic failure occurred in the specimen tested in H 2 . This degradation was not observed in a specimen pre-exposed to 8.3 MPa H 2 for 96 h and then immediately tested in laboratory air. X-ray diffraction of the failed H 2 -tested specimen revealed that the material remnants were predominantly composed of TiH 2 , suggesting that hydride formation was the catalyst for catastrophic failure in H 2 . The mechanistic implications of these results and their impact on current material compatibility assessments for Ti alloys in hydrogen service are then discussed.

08 HYDROGEN↗
DOE OSTI2022

A Tri-Port Current-Source Soft-Switching Medium-Voltage String Inverter for Large-Scale Solar-Plus-Storage Farms

This article presents a tri-port current-source soft-switching medium-voltage string inverter (TMVSI) to reduce the Levelized cost of energy (LCOE) of large-scale solar-plus-storage (SPS) farms. Throughout this work, the topology, operating principle, circuit simulation, control, and hardware design of the TMVSI are introduced. In addition, three key challenges compromising the performance of the TMVSI are addressed in this article. First, a new feed-forward compensation for model predictive control of the TMVSI is proposed to compensate for sampling and computational delay and high dc-link ripple with low computational cost and high scalability. Second, the use of laminated permanent magnets is proposed to reduce the losses of the MV medium-frequency transformer (MFT) in the TMVSI while increasing its saturation current. Finally, an improved U-shape winding pattern is proposed to decrease the leakage inductance of the MV MFT and reduce the voltage stress across semiconductor switches without adding cost or complexity. Here, the effectiveness of the TMVSI is validated by experiments at up to 20kW/500V in different test cases with custom-built prototypes. The contributions of this work make the TMVSI a viable solution to SPS farms and unleash its potential for LCOE reduction.

14 SOLAR ENERGY↗
DOE OSTI2023

Report on FY 2023 Research and Development on Specially Designed Creep-fatigue Experiments on Alloy 617 in Support of Improving Creep-fatigue Evaluation Approaches

Experimental and numerical studies in support of developing the integrated Elastic–Perfectly Plastic (EPP) plus Simplified Model Test (SMT) design methodology, referred to as the EPP+SMT method, continued in FY 2023. This report focuses on the methods for extrapolating the EPP+SMT creep-fatigue life curves at long hold times and low strain ranges at elevated temperatures. In this work, the available uniaxial creep-fatigue failure data on Alloy 617 at temperatures of 950°C and 850°C were analyzed to provide a guidance on the development of the extrapolation method and the creep-fatigue failure criteria. A viscoplastic constitutive model for Alloy 617 was adopted to extrapolate the mechanical responses to low strain ranges and long hold times. A set of design curves of Alloy 617 at temperatures of 950°C, 850°C, and 800°C with tensile hold times of 1 hr, 100 hr, and 1,000 hr are developed. Furthermore, creep-fatigue testing on two notch specimen geometries, shallow-notch and sharp V-notch, on Alloy 617 was performed 950°C to understand the multiaxial stress relaxation behavior. The experimental and numerical results on the notch specimens were compared with those on the standard uniaxial smooth bar specimens. The effect of multi-axial stress state combined with elastic follow-up on the stress relaxation behavior was investigated in this report.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tensile behavior and microstructural evolution of a Fe-25Ni-20Cr austenitic stainless steel (alloy 709) from room to elevated temperatures through in-situ synchrotron X-ray diffraction characterization and transmission electron microscopy

Uniaxial tensile tests were done on Fe-25Ni-20Cr Austenitic Stainless Steel (Alloy 709) along with in-situ synchrotron measurement at different temperatures (25 degrees C, 500 degrees C, 700 degrees C and 900 degrees C). The X-Ray diffraction data was collected in-situ in order to follow the phases present as well as to derive the dislocation density as a function of strain through peak broadening analysis based on the modified Williamson-Hall method and see how trends are affected as a function of temperature. The XRD data were complemented by TEM and STEM-EDX characterization done on the post-experiment samples to observe the deformed microstructures. Finally, the paper presents a depiction of the tensile behavior of this advanced steel by interpreting the stress-strain curves and the effect of temperature through the information gained by in-situ XRD and TEM observations as well as fractography done ex-situ on the samples tested to rupture.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Wrought FeCrAl alloy (C26M) cladding behavior and burst under simulated loss-of-coolant accident conditions

Cladding burst experiments for FeCrAl cladding were performed in the Severe Accident Test Station facility at Oak Ridge National Laboratory. These experiments were simulated using the BISON fuel performance code to better understand the cladding plastic behavior and failure under simulated loss-of-coolant accident conditions. 3D cladding surface boundary conditions were generated using composite axial and azimuthal profiles from experiment thermocouple data. To improve the simulation analysis capabilities in BISON for cladding burst behavior, new thermal creep, plasticity, and failure stress models specific to C26M, a wrought FeCrAl alloy, were developed and implemented. Initial cladding burst results indicated a general underprediction in the failure temperature of the six cladding burst simulations versus the observed failure temperatures. Close investigation of the experiment timing versus the underlying tensile test data revealed that, compared with the tensile specimens, the cladding tubes did not experience the same long holding time at high temperatures. New tensile tests were performed at high temperatures using a temperature ramp similar to the simulated loss-of-coolant accident experiments. These new tensile curves showed an approximately 80% increase in the ultimate tensile strength of the C26M alloy, indicating that a holding time of 10 min at 700 °C and 800 °C allows annealing to change the material microstructure. Using the updated tensile properties, the burst temperatures and stresses from the simulations showed remarkable agreement with the experimental results. This study was then extended by varying the initial pressure to highlight the burst temperature difference between standard Zircaloy-4 and C26M cladding under equivalent conditions. The results show that C26M has a burst temperature that is approximately 70–130 K greater than that of Zircaloy-4. In conclusion, these modeling predictions can be further improved by collecting high-temperature tensile data for C26M beyond the temperature ranges used in this work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Fracture Toughness and Fatigue Crack Growth Rate Testing of Baffle-Former Bolts Harvested from a Westinghouse Two-Loop Downflow Type PWR

As one of the pressurized water reactor (PWR) internal components, baffle-former bolts (BFBs) are subjected to significant mechanical stress and neutron irradiation from the reactor core during the plant operation. Over the long operation period, these conditions lead to potential degradation and reduced load-carrying capacity of the bolts. In support of evaluating long-term operational performance of materials used in core internal components, the Oak Ridge National Laboratory (ORNL), through the Department of Energy (DOE), Light Water Reactor Sustainability (LWRS) Program, Materials Research Pathway (MRP) has harvested two high fluence BFBs from a commercial Westinghouse two-loop downflow type PWR. The two bolts of interest, i.e. bolts # 4412 and 4416, were withdrawn from service in 2011 as part of a preventative replacement plan. No identification of cracking or potential damage was found for these bolts during their removal in 2011. However, the bolts required a lower torque for removal from the baffle structure than the original torque specified during installation. Irradiation displacement damage levels in the bolts range from 15 to 41 displacements per atom. The goal of this project is to perform detailed microstructural and mechanical property characterization of BFBs following in-service exposures. The information from these bolts will be integral to the LWRS program initiatives in evaluating end of life microstructure and properties. Furthermore, valuable data will be obtained that can be incorporated into model predictions of long-term irradiation behavior and compared to results obtained in high flux experimental reactor conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Optimization-Inspired Pin-Fin Array for Supercritical Carbon Dioxide Recuperator

Additively manufactured heat exchangers are one possible route to cost-effective sCO 2 power cycles. In this paper, experimental results are obtained for two helical pin fin tubes that were designed following parametric optimization of the fin array. Neither the numerical optimization nor the experimental testing have been previously reported in the literature. The two tube designs were, (1) the optimization inspired design, and (2) the optimization-inspired design with a fin diameter increased by a factor of 2. To characterize the print, the designs were scanned using X-ray computed tomography to measure feature sizes and heat transfer area. The optimization was conducted in a commercial, computational fluid dynamics code. The code solved the Reynolds Averaged Navier-Stokes (RANS) and energy equations with turbulence closure provided by the shear stress transport (SST) k-ω model. In the experiments, the Nusselt number augmentation was measured using the Wilson plot technique and the friction factor was determined with mass flow and pressure drop measurements. The experimental testing indicated that the optimization-inspired design had a friction factor that was four times less than the baseline tube design at equal Nusselt number. Additionally, the optimization-inspired design had a 14% improvement in Nusselt number, at equal friction factor, relative to the best performing computational fluid dynamics (CFD) trial points. Tube design (2), with the larger diameter pin fins, had similar performance, within experimental error, as the tube with the smaller diameter pin fins (1). Both tubes achieved overall fin array efficiencies near 1. A performance factor, V/V 0 , equal to the volume of the enhanced heat exchanger divided by the volume of the baseline (no-fins) heat exchanger, is recommended to quantify internal cooling performance. In conclusion, the experimental shell and tube heat exchanger, using the additively manufactured tube, is competitive with printed circuit heat exchangers in its pressure drop class and could be further improved by optimizing a shell-and-tube heat exchanger utilizing this heat transfer enhancement feature.

42 ENGINEERING↗
DOE OSTI2026

Reliability Assessment of Cooling Fans for PV Inverters: Testing, Modeling, and Case Studies

The reliability of photovoltaic (PV) inverters is critical for long-term solar system performance, with cooling fan failures frequently leading to costly downtime. While much research exists on general cooling fan reliability, little attention has been given to fans operating within PV inverters and their unique environmental challenges. Here, this article proposes a comprehensive methodology to address this gap. First, a failure mode and effects analysis is performed on fans to identify the key failure mechanisms in PV applications, their corresponding stressors, and the models necessary for lifetime prediction. Second, an accelerated life test is designed and conducted to collect valuable experimental data for PV inverter fans in a reasonable amount of time. Third, a mathematical conversion of dynamic mission profiles into effective constant stress levels is derived. Fourth, case studies are given, showcasing lifetime estimates that account for geographic variations in mission profile data. The results demonstrate that this integrated approach leads to an accurate reliability assessment for PV inverter cooling fans.

accelerated life testing (ALT)↗
DOE OSTI2023

Convolutional Neural Network–Aided Temperature Field Reconstruction: An Innovative Method for Advanced Reactor Monitoring

In this study, the capabilities of a physics-informed convolutional neural network (CNN) for reconstructing the temperature field from a limited set of measurements taken at the boundaries of internal flows are demonstrated. Such an approach enables the development of less invasive monitoring methods for real-time plant diagnostics. As a test case, a Molten Salt Fast Reactor (MSFR) design was selected. This circulating fuel reactor has received interest from both scientific and industrial communities due to its intrinsic safety and sustainability. Molten salt flows in such reactors, however, can present highly localized temperature peaks that can induce significant thermal stresses onto the vessel walls. At these local maxima, the salt temperature may exceed a thousand kelvins, which makes a direct measurement challenging or even unfeasible. The proposed CNN algorithm allows one to detect indirectly such discontinuities through an accurate, albeit indirect, temperature measurement method during reactor operation. The datasets employed to train and test the machine learning models in the present work were generated with Nek5000, a computational fluid dynamics (CFD) code developed at Argonne National Laboratory. The CNN algorithm is trained with CFD results that span a set of MSFR operational power and flow ranges. Here, to demonstrate the efficacy of the algorithm, predictions are made for test cases contained within the training range but for which the CFD data were not used when training. Results demonstrate that the proposed technique properly characterizes temperature peaks and distributions within the domain for a broad range of scenarios.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Phase-shift speckle-shearing interferometry

We have numerically simulated the process of measuring stress – strain states by the method of speckle-shearing interferometry using the phase-shift technique. A computer model with the possibility of setting its strain and roughness is developed, which includes a model of a diffusely reflecting test object corresponding to the characteristics of a real membrane, as well as a speckle interferometer model that allows speckle interferograms to be obtained for different speckle sizes and angles between interfering beams. The process of reconstructing the object surface topogram from model speckle interferograms by the phase-shift technique is implemented. Using the developed models, a two-dimensional shearogram are obtained, which is a derivative of the strain field of a circular membrane. Comparison of the results of numerical simulation with experimental data shows that the differences (rms deviations) do not exceed 0.02 μm. It is also shown that the error of interferogram reconstruction by the phase-shift technique increases significantly when the test object strains exceed 12 μm. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

ELASTOMERIC MICROVASCULAR SELF-HEALING MATERIALS

Damaged elastomeric diaphragms within pneumatic controllers used in the oil and gas industry lead to an unintended release of methane. Self-healing microvascular materials capable of healing various types of damage have been fabricated. These microvascular materials are designed to replace currently available commercial diaphragms found in pneumatic controllers and provide a solution to reduce unintended methane leaks. Poly(dimethylsiloxane) (PDMS) was used as the main matrix material, with additional testing conducted on polyurethane and flexibilised epoxy materials. Microvascular networks were implemented into the elastomeric membranes to act as ves- sels to deliver healing agents to the damaged areas. The complex, interdigitated channel networks were created using a 3D printed custom compounded filament composed of polylactic acid (PLA) and tin(II) oxalate. Two-part liquid casting polymers were poured around the channels into a mould to create samples with the scaffolding of the microvascular channels intact. Hollow microvascular networks were created by placing the samples within a vacuum oven at 250◦C which causes the thermal depolymerisation of PLA into its gaseous monomers. The manufactured materials were placed in test stands and pressurized using nitrogen gas to determine their healing and mechanical behaviour. Self-healing behaviour was demonstrated using PDMS matrix materials and healing chemistries within a pressure test cell. This test cell was designed to detect any damage to a sample by record- ing an outlet pressure. Damages including puncture holes, diagonal cuts and star-shaped central iv cuts were applied to the samples and a reduction in the outlet pressure was recorded for all sam- ples. A variation in channel spacing and diameter was studied to determine the optimal design of the microvascular network for self-healing performance. The mechanical performance of elastomeric membrane materials within a diaphragmatic pressurised stand was observed. Deformations and strains around the channels and channel inter- sections at the midplane of the materials were recorded using digital image correlation. Normal stresses were calculated using Hooke’s law and the material properties of the PDMS matrix. A reduction in leak rate, implying the success of self-healing, was recorded within manu- factured diaphragm samples tested within a commercial valve. PDMS is the favourable material when compared to polyurethane and flexibilised epoxy for creating

03 NATURAL GAS↗
DOE OSTI2021

Silicon Consortium Project: No-Go on Moir Interferometry for Measuring SEI Strain as a Probe for Calendar Life Testing

Silicon is a promising candidate as a next generation anode to replace or complement graphite electrodes due to its high energy density and low lithiation potential. When silicon is lithiated, it experiences over 300% expansion which stresses the silicon as well as its solid electrolyte interphase (SEI) leading to poor performance. The use of nano-sized silicon has helped to mitigate volume expansion and stress in the silicon, yet the silicon SEI is still both mechanically and chemically unstable. Identifying the mechanical failure mechanism of the SEI will help enhance calendar and cycle life performance through improved SEI design. In situ moiré interferometry was investigated to try and track the in-plane strain in the SEI and silicon electrode for this purpose. Moiré can detect on the order of 10 nm changes in displacement and is therefore a useful tool in the measurement of strain. As the sample undergoes small deformations, large changes in the moiré fringe allow for measurements of displacement below the diffraction limit of light. Figure 1a shows how the moiré fringe changes as the sample grating deforms. As the sample contracts or expands, the frequency of the moiré fringe changes, and this change is proportional to the strain in the sample.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Properties of a thick-section narrow-gap gas tungsten arc weld of cast Haynes 282

Abstract A 50.8-mm-deep gas tungsten arc weld was made with matching filler metal in cast Haynes 282 alloy. The narrow-gap joint was filled with 104 weld beads. Visual and dye-penetrant inspection of cross-weld specimens indicated that the cast base metal contained numerous casting defects. No visible indications of physical defects were found in the weld deposit. The weld heat-affected zone was characterized by microcracking and localized recrystallization. The cause of the cracking could not be determined. Hardness testing showed that a softened region in the as-welded heat-affected zone was nearly eliminated by post-weld heat treatment. Tensile testing up to 816 °C showed that cross-weld specimen strengths ranged from 57 to 79% of the cast base metal tensile strength. The stress-rupture strengths of cross-weld specimens are within 20% of base metal reference data. Failures of both tensile and stress-rupture specimens occurred in the base metal.

282↗
DOE OSTI2020

GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions

We present an implementation of all-electron density-functional theory for massively parallel GPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain decomposition of the problem on non-uniform grids, which enables compute- and memory-parallel execution across thousands of nodes for real-space operations, e.g. the update of the electron density, the integration of the real-space Hamiltonian matrix, and calculation of Pulay forces. To assess the performance of our GPU implementation, we performed benchmarks on three different architectures using a 103-material test set. We find that operations which rely on dense serial linear algebra show dramatic speedups from GPU acceleration: in particular, SCF iterations including force and stress calculations exhibit speedups ranging from 4.5 to 6.6. For the architectures and problem types investigated here, this translates to an expected overall speedup between 3–4 for the entire calculation (including non-GPU accelerated parts), for problems featuring several tens to hundreds of atoms. Additional calculations for a 375-atom Bi2Se3 bilayer show that the present GPU strategy scales for large-scale distributed-parallel simulations.

42 ENGINEERING↗