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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.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Understanding misfit strain releasing mechanisms via molecular dynamics simulations of CdTe growth on {112}zinc-blende CdS

Molecular dynamics simulations have been used to analyse microstructures of CdTe films grown on {112} surfaces of zinc-blende CdS. Interestingly, CdTe films grow in <331> orientations as opposed to <112> epitaxial orientations. At the CdTe-{331}/CdS-{112} interface, however, there exists an axis that is parallel to the <110> orientation of both CdS and CdTe. It is the direction orthogonal to this <110> that becomes different, being <116> for CdTe and <111> for CdS, respectively. Missing CdTe-{110} planes are found along the <110> axis, suggesting that the misfit strain is released by the conventional misfit dislocation mechanism along this axis. In the orthogonal axis, the misfit strain is found to be more effectively released by the new grain orientation mechanism. Our finding is supported by literature experimental observations of the change of growth direction when Cd 0.96 Zn 0.04 Te films are deposited on GaAs. Lastly the analyses of energetics clearly demonstrate the cause for the formation of the new orientation, and the insights gained from our studies can help understand the grain structures experimentally observed in lattice mismatched systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Understanding supercooling mechanism in sodium sulfate decahydrate phase-change material

Salt hydrate-based phase-change materials are considered promising for future heat storage applications in residential heating/cooling systems. Smooth phase transition from the liquid to solid phase and vice versa is essential for effective heat exchanger; however, supercooling in salt hydrates delays the onset of liquid–solid phase transition. We investigate the molecular level mechanism of supercooling in sodium sulfate decahydrate (SSD). SSD is a complex salt hydrate whose properties are governed by electrostatic forces that include pure Coulombic interactions as well as hydrogen bonds. Experimentally, we examine the importance of a nucleator in reducing supercooling temperatures. We investigated the effect of various mass concentrations of a borax nucleator on a decrease of supercooling temperatures. Molecular dynamics simulation techniques are used to obtain a basic understanding of supercooling in SSD. We observe that by introducing borax as a nucleator, there is a decrease in the supercooling temperature before nucleation. Our molecular dynamics simulations show that long-range electrostatics between sodium and sulfate ion pairs and that with polar water molecules is responsible for delayed nucleation in SSD that results in supercooling, and also, dynamics of charged molecules slows down. The lack of crystallization leads to amorphous structures in supercooled SSD.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Understanding variation in salamander ionomes: A nutrient balance approach

1. Ecological stoichiometry uses information on a few key biological elements (C, N and P) to explain complex ecological patterns. Although factors driving variation in these elements are well established, expanding stoichiometric principles to explore dynamics of the many other essential elements comprising biological tissues (i.e. the ionome) is needed to determine their metabolic relationships and better understand biological control of elemental flows through ecosystems. 2. Here in this paper, we report observations of ionomic variation in two species of salamander (Ambystoma opacum and A. talpoideum) across ontogenic stages using specimens from biological collections of two wetlands sampled over a 30-year period. This unique data set allowed us to explore the extent of ionomic variation between species, among ontogenic stages, between sites and through time. 3. We found species- and, to a lesser extent, site-specific differences in C, N and P along with 13 other elements forming salamander ionomes but saw no evidence of temporal changes. Salamander ionomic composition was most strongly related to ontogeny with relatively higher concentrations of many elements in adult males (i.e. Ca, P, S, Mg, Zn and Cu) compared to metamorphic juveniles, which had greater amounts of C, Fe and Mn. 4. In addition to patterns of individual elements, covariance among elements was used to construct multi-elemental nutrient balances, which revealed differences in salamander elemental composition between species and sites and changes in elemental proportions across ontogenic development. These multi-elemental balances distinguished among species-site-ontogenic stage groups better than using only C, N and P. 5. Overall, this study highlights the responsiveness of consumer ionomes to life-history and environmental variation while reflecting underlying relationships among elements tied to biological function. As such, ionomic studies can provide important insights into factors shaping consumer elemental composition and for predicting how these changes might affect higher-order ecological processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Toward a Fundamental Understanding of Nuclear Reactions and Exotic Nuclei

Nuclear systems near the drip lines offer an exciting opportunity to advance our understanding of the interactions among nucleons, which has so far been mostly based on the study of stable nuclei. However, this is not a goal devoid of challenges. From a theoretical standpoint, it requires the ca- pability to address within an ab initio framework not only bound, but also resonant and scattering states, all of which can be strongly coupled. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from Quantum Chromodynamics employing Hamiltonians constructed within chiral effective field theory. In this contribution, we present a brief overview of one of such methods, the ab initio no-core shell model with continuum, and its applications to nucleon and deuterium scattering on light nuclei. The first investigation of the low-lying continuum spectrum of 6He within an ab initio framework that encompasses the 4He+n+n three-cluster dynamics characterizing its lowest particle-decay channel will also be briefly presented.

Quaglioni, Sofia↗
DOE OSTI2018

Understanding Detrimental and Beneficial Grain Boundary Effects in Halide Perovskites

Abstract Grain boundaries play a key role in the performance of thin‐film optoelectronic devices and yet their effect in halide perovskite materials is still not understood. The biggest factor limiting progress is the inability to identify grain boundaries. Noncrystallographic techniques can misidentify grain boundaries, leading to conflicting literature reports about their influence; however, the gold standard – electron backscatter diffraction (EBSD) – destroys halide perovskite thin films. Here, this problem is solved by using a solid‐state EBSD detector with 6000 times higher sensitivity than the traditional phosphor screen and camera. Correlating true grain size with photoluminescence lifetime, carrier diffusion length, and mobility shows that grain boundaries are not benign but have a recombination velocity of 1670 cm s −1 , comparable to that of crystalline silicon. Amorphous grain boundaries are also observed that give rise to locally brighter photoluminescence intensity and longer lifetimes. This anomalous grain boundary character offers a possible explanation for the mysteriously long lifetime and record efficiency achieved in small grain halide perovskite thin films. It also suggests a new approach for passivating grain boundaries, independent of surface passivation, to lead to even better performance in optoelectronic devices.

Adhyaksa, Gede W. P.↗
DOE OSTI2015

Understanding Defect-Stabilized Noncovalent Functionalization of Graphene

The noncovalent functionalization of graphene by small molecule aromatic adsorbates, phenanthrenequinone (PQ), is investigated systematically by combining electrochemical characterization, high-resolution interfacial X-ray scattering, and ab initio density functional theory calculations. The findings in this study reveal that while PQ deposited on pristine graphene is unstable to electrochemical cycling, the prior introduction of defects and oxygen functionality (hydroxyl and epoxide groups) to the basal plane by exposure to atomic radicals (i.e., oxygen plasma) effectively stabilizes its noncovalent functionalization by PQ adsorption. The structure of adsorbed PQ molecules resembles the graphene layer stacking and is further stabilized by hydrogen bonding with terminal hydroxyl groups that form at defect sites within the graphene basal plane. The stabilized PQ/graphene interface demonstrates persistent redox activity associated with proton-coupled-electron-transfer reactions. The resultant PQ adsorbed structure is essentially independent of electrochemical potentials. These results highlight a facile approach to enhance functionalities of the otherwise chemically inert graphene using noncovalent interactions.

Functionalization↗
DOE OSTI2017

Understanding Film Formation Morphology and Orientation in High Member 2D Ruddlesden-Popper Perovskites for High-Efficiency Solar Cells

We report that 2D Ruddlesden–Popper (RP) perovskites have recently emerged as promising candidates for hybrid perovskite photovoltaic cells, realizing power-conversion efficiencies (PCEs) of over 10% with technologically relevant stability. To achieve solar cell performance comparable to the state-of-the-art 3D perovskite cells, it is highly desirable to increase the conductivity and lower the optical bandgap for enhanced near-IR region absorption by increasing the perovskite slab thickness. Here, the use of the 2D higher member (n = 5) RP perovskite (n-butyl-NH 3 ) 2 (MeNH 3 ) 4 Pb 5 I 16 in depositing highly oriented thin films from dimethylformamide/dimethylsulfoxide mixtures using the hot-casting method is reported. In addition, they exhibit superior environmental stability over thin films of their 3D counterpart. These films are assembled into high-efficiency solar cells with an open-circuit voltage of ≈1 V and PCE of up to 10%. This is achieved by fine-tuning the solvent ratio, crystal growth orientation, and grain size in the thin films. Finally, the enhanced performance of the optimized devices is ascribed to the growth of micrometer-sized grains as opposed to more typically obtained nanometer grain size and highly crystalline, densely packed microstructures with the majority of the inorganic slabs preferentially aligned out of plane to the substrate, as confirmed by X-ray diffraction and grazing-incidence wide-angle X-ray scattering mapping.

14 SOLAR ENERGY↗
DOE OSTI2019

Single‐Particle Tracking for Understanding Polydisperse Nanoparticle Dispersions

Abstract Colloidal dispersions of nanomaterials are often polydisperse in size, significantly complicating their characterization. This is particularly true for materials early in their historical development due to synthetic control, dispersion efficiency, and instability during storage. Because a wide range of system properties and technological applications depend on particle dimensions, it remains an important problem in nanotechnology to identify a method for the routine characterization of polydispersity in nanoparticle samples, especially changes over time. Commonly employed methods such as dynamic light scattering or analytical ultracentrifugation (AUC) accurately estimate only the first moment of the distribution or are not routine. In this work, the use of single‐particle tracking (SPT) to probe size distributions of common nanoparticle dispersions, including polystyrene nanoparticles, single‐walled carbon nanotubes, graphene oxide, chitosan‐tripolyphosphate, acrylate, hexagonal boron nitride, and poly(lactic‐ co ‐glycolic acid), is proposed and explored. The analysis of particle tracks is conducted using a newly developed Bayesian algorithm that is called Maximum A posteriori Nanoparticle Tracking Analysis. By combining SPT and AUC techniques, it is shown that it is possible to independently estimate the mean aspect ratio of anisotropic particles, an important characterization property. It is concluded that SPT provides a facile, rapid analytical method for routine nanomaterials characterization.

Gong, Xun↗
DOE OSTI2017

Understanding the structure–property relationships of the ferroelectric to relaxor transition of the (1-x)BaTiO3–(x)BiInO3 lead-free piezoelectric system

A structural and electromechanical investigation has been performed on (1-x)BaTiO 3 –(x)BiInO 3 in the region 0.03 ≤ x ≤ 0.12. A gradual structural phase transition has been observed where the structure changes from tetragonal (P4mm) and passes through two regions of coexisting phases: (1) P4mm + R3m in the range 0.03 ≤ x ≤ 0.075 and (2) Pm$\bar{3}$m + R3m for 0.10 ≤ x ≤ 0.12. The properties also transition from ferroelectric (x ≤ 0.03) to relaxor ferroelectric (x ≥ 0.05) as the dielectric permittivity maximum becomes temperature and frequency dependent. This transition was also confirmed via polarization-electric field measurements as well as strain-electric field measurements. At the critical composition of x = 0.065, a moderate strain of ~0.104% and an effective piezoelectric coefficient (d$*\atop{33}$) of 260 pm/V were observed. Finally, the original purpose of this study was to demonstrate the polarization extension mechanism as predicted in the literature, but due to the ferroelectric to relaxor transition, this mechanism was not found to be present in this system. However, this demonstrates that BaTiO 3 -based lead-free ceramics could be modified to obtain enhanced electromechanical properties for actuator applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Virtual diffraction simulations using the quasi-coarse-grained dynamics method to understand and interpret plasticity contributions during in situ shock experiments

The dynamic deformation response of metallic materials has contributions from dislocations, deformation twinning, and plastic deformation. The current state-of-art techniques can detail the complex mechanistic history of deformation modes under shock loading in real-time using in situ X-ray diffraction (XRD). However, the capability of these experiments to unravel plasticity contributions is challenging due to limitations in interpreting results and the lack of validation from atomistic simulations. Molecular dynamics (MD) simulations can successfully capture various deformation modes in metals and complement experiments using simulated diffractograms at various stages of evolution. However, the difference in length and time scales of MD simulations and experiments is a substantial obstacle in completing and interpreting in situ diffractograms. Therefore, the existing modeling methods require various approximations to model defect evolution and interaction at the mesoscales. However, while using approximations to correlate the peak broadening behavior to the density of dislocations or the shifts/splitting due to the presence of twins, the interpretations of the plasticity contributions from diffractograms are non-trivial, especially when multiple modes of deformation may be operating. This viewpoint discusses combining a mesoscale modeling method called quasi-coarse-grained dynamics and virtual XRD to characterize the plasticity contributions in BCC metals from slip, twinning, and phase transformation behavior. Furthermore, the combined approach shows promise in bridging the mesoscale gap between the capabilities of atomic-scale simulations and in situ experiments to characterize the dynamic deformation of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

From occupants to occupants: A review of the occupant information understanding for building HVAC occupant-centric control

Occupants are the core of the built environment. Traditional Heating, Ventilation, and Air-Conditioning (HVAC) systems operate with predefined schedules and maximum occupancy assumptions with no consideration of specific occupant information. These generalized assumptions usually do not align with the actual demand and result in over-conditioning and occupant discomfort. In recent years, with the aid of Information & Communication Technology (ICT) and Computer Science (CS), it is possible to acquire real-time and accurate occupant information to satisfy the exact thermal requirement through specific HVAC control in one particular built environment. This mechanism is called HVAC “Occupant-centric Control (OCC).” HVAC OCC strategy starts with collecting the occupant’s information (e.g., presence/absence) and then applies it to meet the occupant’s requirement (e.g., thermal comfort). However, even though some research studies and field pilot demonstrations have been devoted to the field of OCC, there is a lack of systematic knowledge about occupant data, which is the principal component of OCC for HVAC researchers and practitioners. To fill this gap, this review paper discusses OCC with a particular emphasis on occupant information and investigates how this information can assist HVAC operation in providing an acceptable built environment in required spaces during the required time. Finally, we provide a fine-grained, comprehensive picture of occupant information, discuss its features, the modalities of information feed-in into the HVAC control, and the application of commonly utilized occupant information for OCC.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗