Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CORE”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Chemical complexity suppresses interstitial solute segregation to screw dislocation cores in the bcc NbTaTiHfZr high-entropy alloy

Recent reports suggest that interstitial solute additions to body-centered cubic (bcc) high-entropy alloys (HEAs) may enhance their mechanical properties. However, details of interactions between interstitial atoms and dislocations in these HEAs remain incompletely understood. Using first-principles calculations, we examine the energetics of C, N, and O interstitial solutes in elemental bcc metals and NbTaTiHfZr, focusing on their segregation in screw dislocation cores. We examine two types of core sites and show that the low-energy configuration and associated segregation energy depend on the transition metal group. In NbTaTiHfZr, we find that chemical complexity substantially suppresses interstitial segregation in dislocation cores, as fluctuations in bulk solute energies induce energetically favorable sites that disfavor segregation to core sites. Local chemical order further enhances this effect by promoting solute clustering away from dislocation cores. These findings reveal fundamental differences between the behavior of interstitial atoms in elemental metals and HEAs, with implications for high-temperature plasticity and dynamic strain aging.

Body-centered cubic transition metals↗
DOE OSTI2018

Polar-core spin vortex of quasi-2D ferromagnetic spin-1 condensate in a flat-bottomed optical trap with a weak magnetic field

Motivated by the recent experiments realized in a flat-bottomed optical trap (Navon et al., 2015; Chomaz et al., 2015), we study the ground state of polar-core spin vortex of quasi-2D ferromagnetic spin-1 condensate in a finite-size homogeneous trap with a weak magnetic field. The exact spatial distribution of local spin is obtained with a variational method. Unlike the fully-magnetized planar spin texture with a zero-spin core, which was schematically demonstrated in previous studies for the ideal polar-core spin vortex in a homogeneous trap with infinitely large boundary, some plateaus and two-cores structure emerge in the distribution curves of spin magnitude in the polar-core spin vortex we obtained for the larger effective spin-dependent interaction. More importantly, the spin values of the plateaus are not 1 as expected in the fully-magnetized spin texture, except for the sufficiently large spin-dependent interaction and the weak-magnetic-field limit. We attribute the decrease of spin value to the effect of finite size of the system. The spin values of the plateaus can be controlled by the quadratic Zeeman energy q of the weak magnetic field, which decreases with the increase of q.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Characterization of the fusion core in zebrafish endogenous retroviral envelope protein

Zebrafish endogenous retrovirus (ZFERV) is the unique endogenous retrovirus in zebrafish, as yet, containing intact open reading frames of its envelope protein gene in zebrafish genome. Similarly, several envelope proteins of endogenous retroviruses in human and other mammalian animal genomes (such as syncytin-1 and 2 in human, syncytin-A and B in mouse) were identified and shown to be functional in induction of cell–cell fusion involved in placental development. ZFERV envelope protein (Env) gene appears to be also functional in vivo because it is expressible. After sequence alignment, we found ZFERV Env shares similar structural profiles with syncytin and other type I viral envelopes, especially in the regions of N- and C-terminal heptad repeats (NHR and CHR) which were crucial for membrane fusion. We expressed the regions of N + C protein in the ZFERV Env (residues 459–567, including predicted NHR and CHR) to characterize the fusion core structure. We found N + C protein could form a stable coiled-coil trimer that consists of three helical NHR regions forming a central trimeric core, and three helical CHR regions packing into the grooves on the surface of the central core. The structural characterization of the fusion core revealed the possible mechanism of fusion mediated by ZFERV Env. These results gave comprehensive explanation of how the ancient virus infects the zebrafish and integrates into the genome million years ago, and showed a rational clue for discovery of physiological significance (e.g., medicate cell–cell fusion). - Highlights: • ZFERV Env shares similar structural profiles with syncytin and other type I viral envelopes. • The fusion core of ZFERV Env forms stable coiled-coil trimer including three NHRs and three CHRs. • The structural mechanism of viral entry mediated by ZFERV Env is disclosed. • The results are helpful for further discovery of physiological function of ZFERV Env in zebrafish.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2010

Shear wave anisotropy of textured hcp-Fe in the earth's inner core.

Many seismological studies have confirmed that Vp travels 3-4% faster along the rotation axis of the Earth than along the equatorial plane in the inner core, indicating that the inner core is elastically anisotropic. However, seismic and mineral physics observations of the polarized Vs are still emerging. Thus far, the Vs anisotropy of the constitute iron crystals at relevant pressures of the Earth's core has remained mostly theoretical mainly because of the technical difficulties involved in measuring reliable Vs velocities of iron crystals. Here we have measured azimuthal Vs anisotropy of highly textured hcp-Fe at high pressures using nuclear resonant inelastic X-ray scattering, a technique sensitive to Vs, in a diamond anvil cell. Our results show that the azimuthal Vs is 2-4% faster along the crystallographic c axis than along the a axis at 158 GPa and 172 GPa. If one describes the Vp anisotropy of the inner core as a result of the textured hcp-Fe crystals, it is conceivable that azimuthal and polarized Vs anisotropies with a magnitude of a few percent also exist in the region. Since Vp and Vs of candidate iron phases behave quite differently in theoretical predictions, our results here indicate that future seismic observations of the Vs and Vp anisotropies of the inner core thus hold the key to deciphering the causes for the seismic and dynamic signatures as well as constitute iron phase(s) of the region.

58 GEOSCIENCES↗
DOE OSTI2012

Monodisperse and core-shell structured SiO{sub 2}-Lu{sub 2}O{sub 3}:Ln{sup 3+} (Ln=Eu, Tb, Dy, Sm, Er, Ho, and Tm) spherical particles: A facile synthesis and luminescent properties

The core-shell structured SiO{sub 2}-Lu{sub 2}O{sub 3}:Ln{sup 3+} particles were realized by coating the Lu{sub 2}O{sub 3}:Ln{sup 3+} phosphors onto the surface of non-aggregated, monodisperse and spherical SiO{sub 2} particles by the Pechini sol-gel method. The as-synthesized products were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), energy-dispersive X-ray (EDX) spectra, scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), photolumiminescence (PL), and low-voltage cathodoluminescence (CL). The results indicate that the 800 Degree-Sign C annealed sample consists of crystalline Lu{sub 2}O{sub 3} shells and amorphous SiO{sub 2} cores, in spherical shape with a narrow size distribution. The as-obtained particles show strong light emission with different colors corresponding to different Ln{sup 3+} ions under ultraviolet-visible light excitation and low-voltage electron beams excitation, which have potential applications in fluorescent lamps and field emission displays. - Graphical Abstract: Representative SEM and TEM images of the core-shell structured SiO{sub 2}-Lu{sub 2}O{sub 3}:Eu{sup 3+} particles; CIE chromaticity diagram showing the emission colors for SiO{sub 2}-Lu{sub 2}O{sub 3}:Ln{sup 3+}; Multicolor emissions of SiO{sub 2}-Lu{sub 2}O{sub 3}:Ln{sup 3+} particles. Highlights: Black-Right-Pointing-Pointer The core-shell particles were realized by coating the phosphors onto the surface of SiO{sub 2} particles. Black-Right-Pointing-Pointer The sample consists of crystalline Lu{sub 2}O{sub 3} shells and amorphous SiO{sub 2} cores. Black-Right-Pointing-Pointer The particles show different light emission colors corresponding to Ln{sup 3+} ions. Black-Right-Pointing-Pointer They have potential applications in fluorescent lamps and field emission displays.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Synthesis of Fe{sub 3}O{sub 4}@P4VP@ZIF-8 core-shell microspheres and their application in a Knoevenagel condensation reaction

In this work, a core-shell magnetic composite Fe{sub 3}O{sub 4}@P4VP@ZIF-8 microspheres were successfully designed and synthesized. A polymerization approach on the surface of pre-made Fe{sub 3}O{sub 4} microspheres was employed for the synthesis of Fe{sub 3}O{sub 4}@P4VP. The zinc-derived Zeolite Imidazolate Framework (ZIF) shell was introduced through a layer-by-layer strategy. The obtained Fe{sub 3}O{sub 4}@P4VP@ZIF-8 core-shell structure was employed as an efficient Knoevenagel condensation catalyst for a variety of aldehydes. Furthermore, the inner P4VP layer also served as a basic additive in the condensation reaction process, while much less homogeneous basic additive was used. High catalytic reaction efficiency was achieved when the P4VP layer was utilized in combination with a Lewis acidity bearing ZIF-8 layer. The Fe{sub 3}O{sub 4}@P4VP@ZIF-8 catalyst was tested for recyclability and no drop in the catalytic activity was observed after more than five cycles. - Highlights: • A newly designed Fe{sub 3}O{sub 4}@P4VP@ZIF-8 core-shell catalyst is reported. • Layer-by-layer strategy was utilized to achieve core-shell structure at 400 nm. • The Fe{sub 3}O{sub 4}@P4VP@ZIF-8 core-shell material can be applied in an efficient Knoevenagel reaction. • Rapid catalyst recycling through external magnetic field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Liquid immiscibility and core-shell morphology formation in ternary Al–Bi–Sn alloys

The effects of composition on liquid immiscibility, macroscopic morphology, microstructure and phase transformation in ternary Al–Bi–Sn alloys were investigated. Three types of morphology, the core-shell type, the stochastic droplet type and uniform dispersion type, of Al–Bi–Sn particles prepared by a jet breakup process were distinguished, and the relationships between which were discussed. The phase transformation behaviors of the Al–Bi–Sn alloys were studied by thermal analysis, in agreement with the microstructural observation and microanalysis. The liquid immiscibility and formation of the core-shell morphology in Al–Bi–Sn alloys are easily achieved when the composition lies in the liquid miscibility gap. The particles exhibit a high melting point Al-rich core with a low melting point Sn–Bi-rich solder shell, showing promise for application as high-density electronic packaging materials. - Highlights: • The liquid demixing, morphology and microstructure in Al–Bi–Sn alloys were studied. • Three types of morphology were classified and discussed. • The conditions for formation of the core-shell morphology were obtained. • The phase transition behaviors agree with the microstructure characterization. • The Al/Sn–Bi core-shell particles show promise for use in electronic packaging.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Facile synthesis and microwave absorbability of C@Ni–NiO core–shell hybrid solid sphere and multi-shelled NiO hollow sphere

We reported the preparation of C@Ni–NiO core–shell hybrid solid spheres or multi-shelled NiO hollow spheres by combining a facile hydrothermal route with a calcination process in H{sub 2} or air atmosphere, respectively. The synthesized C@Ni–NiO core–shell solid spheres with diameters of approximately 2–6 μm were in fact built from dense NiO nanoparticles coated by random two-dimensional metal Ni nanosheets without any visible pores. The multi-shelled NiO hollow spheres were built from particle-like ligaments and there are a lot of pores with size of several nanometers on the surface. Combined Raman spectra with X-ray photoelectron spectra (XPS), it suggested that the defects in the samples play a limited role in the dielectric loss. Compared with the other samples, the permeability of the samples calcined in H{sub 2} and air was increased slightly and the natural resonance frequency shifted to higher frequency (7, 11 and 14 GHz, respectively), leading to an enhancement of microwave absorption property. For the sample calcined in H{sub 2}, an optimal reflection loss less than − 10 was obtained at 7 GHz with a matching thickness of 5.0 mm. Our study demonstrated the potential application of C@Ni–NiO core–shell hybrid solid sphere or multi-shelled NiO hollow sphere as a more efficient electromagnetic (EM) wave absorber. - Highlights: • C@Ni–NiO core–shell hybrid solid sphere was synthesized by a facile method. • Multi-shelled NiO hollow sphere was synthesized by a facile method. • It suggested that the defects in the samples play a limited role in dielectric loss. • The permeability of the samples calcined in H{sub 2} and air was increased. • Microwave absorbability of C@Ni–NiO core–shell hybrid solid sphere was investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2012

X-ray absorption spectroscopy studies of the Ni ion of Li(Ni{sub 0.8}Co{sub 0.15}Al{sub 0.05}){sub 0.8}(Ni{sub 0.5}Mn{sub 0.5}){sub 0.2}O{sub 2} with a core–shell structure and LiNi{sub 0.8}Co{sub 0.15}Al{sub 0.05}O{sub 2} as cathode materials

Core–shell materials have attracted a great deal of interest since core–shell particles have superior physical and chemical properties compared to their single-component counterparts. The cathode material Li(Ni{sub 0.8}Co{sub 0.15}Al{sub 0.05}){sub 0.8}(Ni{sub 0.5}Mn{sub 0.5}){sub 0.2}O{sub 2} (LNCANMO) with a core–shell structure was synthesized via a co-precipitation method and investigated as the cathode material for lithium ion batteries. The core–shell particle consisted of LiNi{sub 0.8}Co{sub 0.15}Al{sub 0.05}O{sub 2} (LNCAO) as the core and LiNi{sub 0.5}Mn{sub 0.5}O{sub 2} as the shell. The cycling behavior between 2.8 and 4.3 V at a current of 0.1 C-rate showed a reversible capacity of ∼195 mAh g{sup −1} with little capacity loss after 50 cycles. Extensive assessment of the electronic structures of the LNCAO and LNCANMO cathode materials was carried out using X-ray absorption spectroscopy (XAS). XAS has been used for structure refinement on the transition metal ion of the cathode. In particular, XAS studies of electrochemical reactions have been done from the viewpoint of the transition metal ion. In this study, Ni K-edge XAS spectra of the charge and discharge processes of LNCAO and LNCANMO were investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A novel fabrication of Cu{sub 2}O@Cu{sub 7}S{sub 4} core-shell micro/nanocrystals from Cu{sub 2}O temples and enhanced photocatalytic activities

Highlights: • The Cu{sub 2}O@Cu{sub 7}S{sub 4} core-shell crystals maintained the same morphology with template. • The crystals exhibit enhanced photocatalytic activity than the pure Cu{sub 2}O crystals. • The photocatalytic activity of different R crystals is diverse from each other. • A possible formation mechanism has been proposed. - Abstract: Uniform and monodispersed Cu{sub 2}O@Cu{sub 7}S{sub 4} core-shell micro/nanocrystals have been synthesized successfully at room temperature via a simple chemical etching reaction, using Cu{sub 2}O as sacrificial template. The structure and properties of the crystals were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectra (XPS). The photocatalytic activity of the Cu{sub 2}O@Cu{sub 7}S{sub 4} crystals was evaluated by photocatalytic decolorization of MeO (methyl orange) aqueous solution at ambient temperature under visible-light irradiation. The results show that the as-prepared Cu{sub 2}O@Cu{sub 7}S{sub 4} crystals revealed core-shell structure, which maintained the same morphology with corresponding template and were composed of cuboctahedron Cu{sub 7}S{sub 4} shell and active Cu{sub 2}O core. Due to the unique Cu{sub 2}O@Cu{sub 7}S{sub 4} core-shell structure, the crystals exhibit enhanced photocatalytic activity than that of the pure Cu{sub 2}O crystals, and the photocatalytic activity of different R crystals is diverse from each other. A possible formation mechanism has been proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Feasibility of full-core pin resolved CFD simulations of small modular reactor with momentum sources

Complex flow structure interactions and heat transfer processes take place in nuclear reactor cores. Given the extreme pressure/temperature and radioactive conditions inside the core, numerical simulations offer an attractive and sometimes more feasible approach to study the related flow and heat transfer phenomena in addition to the experiments. Under the Exascale Computing Project, the full-core simulation of a small modular reactor (SMR) has been pursued coupling Computational Fluid Dynamics (CFD) and neutronics. A key aspect of the modeling of SMR fuel assemblies is the presence of spacer grids and the mixing promoted by mixing vanes or the equivalent. A reduced order methodology is adopted based on momentum sources to mimic the mixing of the vanes. The momentum sources have been carefully calibrated with detailed Large Eddy Simulations (LES) of spacer grids performed with Nek5000. Modeling the spacer grid and mixing vanes (SGMV) effect without body-fitted computational grid avoids the excessive costs in resolving the local geometric details, and thus supports the simulation to be scaled up to the full core. Besides the progress on momentum source modeling, this paper also features the first full-core pin resolved CFD simulation ever performed to the authors' knowledge. This represents a significant advancement in capability for the CFD of nuclear reactors, which will hopefully serve as an inspiration for further integrating high-fidelity numerical simulations in actual engineering designs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

CFD simulations of Molten Salt Fast Reactor core cavity flows

Computational Fluid Dynamics (CFD) has become increasingly important in the research and development of advanced nuclear reactors. Here, in the current study, extensive CFD simulations were conducted for the coolant flow in Molten Salt Fast Reactor (MSFR) core models using the state-of-the-art spectral element flow solver Nek5000 and multiscale coarse-mesh thermal-hydraulic software Pronghorn. The underlying motivation is to seek an in-depth understanding of how the internal velocity distribution can be influenced by the MSFR core cavity shape, the Reynolds number, turbulence modeling options and the inlet boundary conditions. The CFD techniques involved in this investigation range from coarse-mesh CFD, RANS modeling, to the high-fidelity LES calculations. Specifically, a series of RANS simulations were performed for the 2-D axisymmetric core model and 3-D wedge domains to study the flow distribution inside the MSFR core. It is observed that a proper representation of the MSFR inlet channel duct is important for the prediction of internal flow distribution. It is also showcased here how researchers can leverage the Nek5000 CFD results to calibrate more efficient coarse-mesh CFD tools, like Pronghorn, for the actual MSFR design needs. Moreover, this paper highlights a 3-D LES model for an entire MSFR core using the spectral element method and demonstrates the feasibility of this modeling approach. The readiness and potential limitations of the RANS approach are examined with respect to the high-fidelity LES simulations. The present investigation lays a solid foundation as we are leveraging the high-fidelity CFD capabilities to inform MSFR design efforts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Engineering the electronic and strained interface for high activity of PdM core @Pt monolayer electrocatalysts for oxygen reduction reaction

Alloyed nanoparticles with core-shell structures provide a favorable model to modulate interfacial interaction and surface structures at the atomic level, which is important for designing electrocatalysts with high activity and durability. Herein, core-shell structured Pd 3 M@Pt/C nanoparticles with binary PdM alloy cores (M = Fe, Ni, and Co) and a monolayer Pt shell were successfully synthesized with diverse interfaces. Among these, Pd 3 Fe@Pt/C exhibited the best oxygen reduction reaction catalytic performance, roughly 5.4 times more than that of the commercial Pt/C catalyst used as reference. The significantly enhanced activity is attributed to the combined effects of strain engineering, interfacial electron transfer, and improved Pt utilization. Density functional theory simulations and extended X-ray absorption fine structure analysis revealed that engineering the alloy core with moderate lattice mismatch and alloy composition (Pd 3 Fe) optimizes the surface oxygen adsorption energy, thereby rendering excellent electrocatalytic activity. Finally, future researches may use this study as a guide on the construction of highly effective core-shell electrocatalysts for various energy conversions and other applications.

25 ENERGY STORAGE↗
DOE OSTI2010

Structure and Cellular Roles of the RMI Core Complex from the Bloom Syndrome Dissolvasome

BLM, the protein product of the gene mutated in Bloom syndrome, is one of five human RecQ helicases. It functions to separate double Holliday junction DNA without genetic exchange as a component of the dissolvasome, which also includes topoisomerase III{alpha} and the RMI (RecQ-mediated genome instability) subcomplex (RMI1 and RMI2). We describe the crystal structure of the RMI core complex, comprising RMI2 and the C-terminal OB domain of RMI1. The overall RMI core structure strongly resembles two-thirds of the trimerization core of the eukaryotic single-stranded DNA-binding protein, Replication Protein A. Immunoprecipitation experiments with RMI2 variants confirm key interactions that stabilize the RMI core interface. Disruption of this interface leads to a dramatic increase in cellular sister chromatid exchange events similar to that seen in BLM-deficient cells. The RMI core interface is therefore crucial for BLM dissolvasome assembly and may have additional cellular roles as a docking hub for other proteins.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Hysteresis and Allostery in Human UDP-Glucose Dehydrogenase Require a Flexible Protein Core

Human UDP-glucose dehydrogenase (hUGDH) oxidizes UDP-glucose to UDP-glucuronic acid, an essential substrate in the phase II metabolism of drugs. The activity of hUGDH is regulated by the conformation of a buried allosteric switch (T131 loop/α6 helix). Substrate binding induces the allosteric switch to slowly isomerize from an inactive E* conformation to the active E state, which can be observed as enzyme hysteresis. When the feedback inhibitor UDP-xylose binds, the allosteric switch and surrounding residues in the protein core repack, converting the hexamer into an inactive, horseshoe-shaped complex (E Ω ). Here, this allosteric transition is facilitated by large cavities and declivities in the protein core that provide the space required to accommodate the alternate packing arrangements. Here, we have used the A104L substitution to fill a cavity in the E state and sterically prevent repacking of the core into the E Ω state. Steady state analysis shows that hUGDH A104L binds UDP-xylose with lower affinity and that the inhibition is no longer cooperative. This means that the allosteric transition to the high-UDP-xylose affinity E Ω state is blocked by the substitution. The crystal structures of hUGDH A104L show that the allosteric switch still adopts the E and E* states, albeit with a more rigid protein core. However, the progress curves of hUGDH A104L do not show hysteresis, which suggests that the E* and E states are now in rapid equilibrium. Our data suggest that hysteresis in native hUGDH originates from the conformational entropy of the E* state protein core.

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

Revealing Structural Evolution of Nickel Phosphide-Iron Oxide Core–Shell Nanocatalysts in Alkaline Medium for the Oxygen Evolution Reaction

Metal phosphide-containing materials have emerged as a potential candidate of non-precious metal-based catalysts for alkaline oxygen evolution reaction (OER). While it is known that metal phosphide undergoes structural evolution, considerable debate persists regarding the effects of dynamics on the surface activation and morphological stability of the catalysts. In this study, we synthesize NiP x -FeO x core-shell nanocatalysts with an amorphous NiP x core designed for enhanced OER activity. Using ex-situ X-ray absorption spectroscopy, we elucidate the local structural changes as a function of cyclic voltammetry cycles. Our studies suggest that the presence of corner-sharing octahedra in the FeO x shell improves structural rigidity through interlayer cross-linking, thereby inhibiting the diffusion of OH - /H 2 O. Thus, the FeO x shell preserves the amorphous NiP x core from rapid oxidation to Ni 3 (PO 4 ) 2 and Ni(OH) 2 . On the other hand, the incorporation of Ni from the core into the FeO x shell facilitates absorption of hydroxide ions for OER. As a result, the Ni/Fe(OH) x at the surface oxidizes to the active γ-(oxy)hydroxide phase under the applied potentials, promoting OER. This intriguing synergistic behavior holds significance as such synthetic route involving the FeO x shell can be extended to other systems, enabling manipulation of surface adsorption and diffusion of hydroxide ions. These findings also demonstrate that nanomaterials with core-shell morphology can be tuned to leverage the strength of each metallic component for improved electrochemical activities.

25 ENERGY STORAGE↗
DOE OSTI2021

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary computational speed and energy efficiency but with the caveat that they were designed for tensor contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Despite this perceived limitation, we demonstrate how tensor cores can be applied with high efficiency to the challenging and numerically sensitive problem of quantum-based Born–Oppenheimer molecular dynamics, which requires highly accurate electronic structure optimizations and conservative force evaluations. The interatomic forces are calculated on-the-fly from an electronic structure that is obtained from a generalized deep neural network, where the computational structure naturally takes advantage of the exceptional processing power of the tensor cores and allows for high performance in excess of 100 Tflops on a single Nvidia A100 GPU. Stable molecular dynamics trajectories are generated using the framework of extended Lagrangian Born–Oppenheimer molecular dynamics, which combines computational efficiency with long-term stability, even when using approximate charge relaxations and force evaluations that are limited in accuracy by the numerically noisy conditions caused by the low-precision tensor core floating-point operations. A canonical ensemble simulation scheme is also presented, where the additional numerical noise in the calculated forces is absorbed into a Langevin-like dynamics.

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

Accuracy of Partial Core Corrections Using Fourier Transforms in Pseudopotential–Density Functional Theory

Partial core corrections can be important in obtaining an accurate description of nonlinear exchange-correlation functionals and improving the transferability of pseudopotentials. We show that a widely used procedure, which calculates partial core charge density, $ρ^{partial}_{core}$, in Fourier space and then converts it to real space with fast Fourier transforms, can lead to sizable numerical errors of exchange-correlation potentials in the vacuum region. Such errors occur in modeling low-dimensional materials or surfaces with supercells. The loss of accuracy originates from the slow-decaying feature of core charge density in reciprocal space. Numerical errors on the order of 1 eV in the Kohn–Sham energies of unoccupied states can occur in pseudopotential–density functional calculations. The direct calculation of the partial core charge in real space can avoid the numerical errors caused by Fourier transforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗