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DOE OSTI2015

Device Architecture and Lifetime Requirements for High Efficiency Multicrystalline Silicon Solar Cells

We present a numerical simulation study of different multicrystalline silicon materials and solar cell architectures to understand today's efficiency limitations and future efficiency possibilities. We compare conventional full-area BSF and PERC solar cells to future cell designs with a gallium phosphide heteroemitter. For all designs, mc-Si materials with different excess carrier lifetime distributions are used as simulation input parameters to capture a broad range of materials. The results show that conventional solar cell designs are sufficient for generalized mean lifetimes between 40 – 90 μs, but do not give a clear advantage in terms of efficiency for higher mean lifetime mc-Si material because they are often limited by recombination in the phosphorus diffused emitter region. Heteroemitter designs instead increase in cell efficiency considerable up to generalized mean lifetimes of 380 μs because they are significantly less limited by recombination in the emitter and the bulk lifetime becomes more important. In conclusion, to benefit from increasing mc-Si lifetime, new cell designs, especially heteroemitter, are desirable.

14 SOLAR ENERGY↗

DOE OSTI2016

Predicting a contact's sensitivity to initial conditions using metrics of frictional coupling

This paper presents a method for predicting how sensitive a frictional contact’s steady-state behavior is to its initial conditions. Previous research has proven that if a contact is uncoupled , i.e. if slip displacements do not influence the contact pressure distribution, then its steady-state response is independent of initial conditions, but if the contact is coupled, the steady-state response depends on initial conditions. In this paper, two metrics for quantifying coupling in discrete frictional systems are examined. These metrics suggest that coupling is dominated by material dissimilarity due to Dundurs’ composite material parameter β when β ≥ 0.2, but geometric mismatch becomes the dominant source of coupling for smaller values of β. Based on a large set of numerical simulations with different contact geometries, material combinations, and friction coefficients, a contact’s sensitivity to initial conditions is found to be correlated with the product of the coupling metric and the friction coefficient. For cyclic shear loading, this correlation is maintained for simulations with different contact geometries, material combinations, and friction coefficients. Furthermore, for cyclic bulk loading, the correlation is only maintained when the contact edge angle is held constant.

42 ENGINEERING↗

DOE OSTI2022

Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)

The research program developed, validated and applies predictive computational protocols for calculating charge transfer (CT) rates in complex molecular systems, including molecular dyads and triads in liquid solution and solid-state organic semiconducting (OSC) materials. We have established a transformative computational scheme that goes beyond widely used simplifications, to achieve realistic descriptions of CT processes. The approach properly addresses the contribution of molecular environment at ambient conditions to CT processes. Our approach achieves unique insight on investigated CT processes in relevant experimental efforts. The collaborative team included three principal investigators (PIs), with complimentary expertise in classical molecular dynamics simulations and data science (Cheung), state-of-the-art electronic structure calculations (Dunietz), and cutting-edge theory and simulation techniques for modeling energy, charge and coherence transfer dynamics in molecular systems (Geva).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Research and test facilities

A description is given of each of the following Langley research and test facilities: 0.3-Meter Transonic Cryogenic Tunnel, 7-by 10-Foot High Speed Tunnel, 8-Foot Transonic Pressure Tunnel, 13-Inch Magnetic Suspension & Balance System, 14-by 22-Foot Subsonic Tunnel, 16-Foot Transonic Tunnel, 16-by 24-Inch Water Tunnel, 20-Foot Vertical Spin Tunnel, 30-by 60-Foot Wind Tunnel, Advanced Civil Transport Simulator (ACTS), Advanced Technology Research Laboratory, Aerospace Controls Research Laboratory (ACRL), Aerothermal Loads Complex, Aircraft Landing Dynamics Facility (ALDF), Avionics Integration Research Laboratory, Basic Aerodynamics Research Tunnel (BART), Compact Range Test Facility, Differential Maneuvering Simulator (DMS), Enhanced/Synthetic Vision & Spatial Displays Laboratory, Experimental Test Range (ETR) Flight Research Facility, General Aviation Simulator (GAS), High Intensity Radiated Fields Facility, Human Engineering Methods Laboratory, Hypersonic Facilities Complex, Impact Dynamics Research Facility, Jet Noise Laboratory & Anechoic Jet Facility, Light Alloy Laboratory, Low Frequency Antenna Test Facility, Low Turbulence Pressure Tunnel, Mechanics of Metals Laboratory, National Transonic Facility (NTF), NDE Research Laboratory, Polymers & Composites Laboratory, Pyrotechnic Test Facility, Quiet Flow Facility, Robotics Facilities, Scientific Visualization System, Scramjet Test Complex, Space Materials Research Laboratory, Space Simulation & Environmental Test Complex, Structural Dynamics Research Laboratory, Structural Dynamics Test Beds, Structures & Materials Research Laboratory, Supersonic Low Disturbance Pilot Tunnel, Thermal Acoustic Fatigue Apparatus (TAFA), Transonic Dynamics Tunnel (TDT), Transport Systems Research Vehicle, Unitary Plan Wind Tunnel, and the Visual Motion Simulator (VMS).

Source record↗

NASA NTRS1990

Aeolian Removal of Dust Types from Photovoltaic Surfaces on Mars

Dust elevated in local or global dust storms on the Martian surface could settle on photovoltaic (PV) surfaces and seriously hamper their performance. Using a recently developed technique to apply a uniform dust layer, PV surface materials were subjected to simulated Martian winds in an attempt to determine whether natural Aeolian processes on Mars would sweep off the settled dust. Three different types of dust were used; an optical polishing powder, basaltic "trap rock", and iron (III) oxide crystals. The effects of wind velocity, angle of attack, height above the Martian surface, and surface coating material were investigated. It was found that arrays mounted with an angle of attack approaching 45 degrees show the most efficient clearing. Although the angular dependence is not sharp, horizontally mounted arrays required significantly higher wind velocities to clear off the dust. From this test it appears that the arrays may be erected quite near the ground, but previous studies have suggested that saltation effects can be expected to cause such arrays to be covered by soil if they are set up less than about a meter from the ground. Particle size effects appear to dominate over surface chemistry in these experiments, but additional tests are required to confirm this. Providing that the surface chemistry of Martian dusts is not drastically different from simulated dust and that gravity differences have only minor effects, the materials used for protective coatings for photovoltaic arrays may be optimized for other considerations such as transparency, and chemical or abrasion resistance. The static threshold velocity is low enough that there are regions on Mars which experience winds strong enough to clear off a photovoltaic array if it is properly oriented. Turbulence fences proved to be an ineffective strategy to keep dust cleared from the photovoltaic surfaces.

Gaier, James R.↗

DOE OSTI2014

New Carbon-Based Porous Materials with Increased Heats of Adsorption for Hydrogen Storage

Hydrogen fuel cell vehicles are a promising alternative to internal combustion engines that burn gasoline. A significant challenge in developing fuel cell vehicles is to store enough hydrogen on-board to allow the same driving range as current vehicles. One option for storing hydrogen on vehicles is to use tanks filled with porous materials that act as “sponges” to take up large quantities of hydrogen without the need for extremely high pressures. The materials must meet many requirements to make this possible. This project aimed to develop two related classes of porous materials to meet these requirements. All materials were synthesized from molecular constituents in a building-block approach, which allows for the creation of an incredibly wide variety of materials in a tailorable fashion. The materials have extremely high surface areas, to provide many locations for hydrogen to adsorb. In addition, they were designed to contain cations that create large electric fields to bind hydrogen strongly but not too strongly. Molecular modeling played a key role as a guide to experiment throughout the project. A major accomplishment of the project was the development of a material with record hydrogen uptake at cryogenic temperatures. Although the ultimate goal was materials that adsorb large quantities of hydrogen at room temperature, this achievement at cryogenic temperatures is an important step in the right direction. In addition, there is significant interest in applications at these temperatures. The hydrogen uptake, measured independently at NREL was 8.0 wt %. This is, to the best of our knowledge, the highest validated excess hydrogen uptake reported to date at 77 K. This material was originally sketched on paper based on a hypothesis that extended framework struts would yield materials with excellent hydrogen storage properties. However, before starting the synthesis, we used molecular modeling to assess the performance of the material for hydrogen uptake. Only after modeling suggested record-breaking hydrogen uptake at 77 K did we proceed to synthesize, characterize, and test the material, ultimately yielding experimental results that agreed closely with predictions that were made before the material was synthesized. We also synthesized, characterized, and computationally simulated the behavior of two new materials displaying the highest experimental Brunauer$-$Emmett$-$Teller (BET) surface areas of any porous materials reported to date (~7000 m 2 /g). Key to evacuating the initially solvent-filled materials without pore collapse, and thereby accessing the ultrahigh areas, was the use of a supercritical CO 2 activation technique developed by our team. In our efforts to increase the hydrogen binding energy, we developed the first examples of “zwitterionic” metal-organic frameworks (MOFs). The two structures feature zwitterionic characteristics arising from N-heterocyclic azolium groups in the linkers and negatively charged Zn 2 (CO 2 ) 5 nodes. These groups interact strongly with the H 2 quadrupole. High initial isosteric heats of adsorption for hydrogen were measured at low H 2 loading. Simulations were used to determine the H 2 binding sites, and results were compared with inelastic neutron scattering. In addition to MOFs, the project produced a variety of related materials known as porous organic frameworks (POFs), including robust catechol-functionalized POFs with tunable porosities and degrees of functionalization. Post-synthesis metalation was readily carried out with a wide range of metal precursors (Cu II , Mg II , and Mn II salts and complexes), resulting in metalated POFs with enhanced heats of hydrogen adsorption compared to the starting nonmetalated materials. Isosteric heats of adsorption as high as 9.6 kJ/mol were observed, compared to typical values around 5 kJ/mol in unfunctionalized MOFs and POFs. Modeling played an important role throughout the project. For example, we used molecular simulations to determine that the optimal isosteric heat of adsorption (Q st ) for maximum hydrogen delivery using MOFs is approximately 20 kJ/mol. If the heat of adsorption is too low, little hydrogen is adsorbed. If the heat of adsorption is too high, it is difficult to recover the hydrogen at the desorption pressure. The results supported the major premise of this project that increasing Q st for MOFs with large surface areas is required to attain current hydrogen storage targets in terms of deliverable capacity.

08 HYDROGEN↗

DOE OSTI2016

Direct numerical simulations in solid mechanics for quantifying the macroscale effects of microstructure and material model-form error

Two fundamental approximations in macroscale solid-mechanics modeling are (1) the assumption of scale separation in homogenization theory and (2) the use of a macroscopic plasticity material model that represents, in a mean sense, the multitude of inelastic processes occurring at the microscale. With the goal of quantifying the errors induced by these approximations on engineering quantities of interest, we perform a set of direct numerical simulations (DNS) in which polycrystalline microstructures are embedded throughout a macroscale structure. The largest simulations model over 50,000 grains. The microstructure is idealized using a randomly close-packed Voronoi tessellation in which each polyhedral Voronoi cell represents a grain. An face centered cubic crystal-plasticity model is used to model the mechanical response of each grain. The overall grain structure is equiaxed, and each grain is randomly oriented with no overall texture. The detailed results from the DNS simulations are compared to results obtained from conventional macroscale simulations that use homogeneous isotropic plasticity models. The macroscale plasticity models are calibrated using a representative volume element of the idealized microstructure. Furthermore, we envision that DNS modeling will be used to gain new insights into the mechanics of material deformation and failure.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The Effects of Material-Filled Voids on Detonation Wave Shape in Rubberized RDX Explosives

The sensitivity of explosives is affected by inhomogeneities within the material. This is evident in the increased shock sensitivity of explosives with slightly lower densities resulting from an increased number of hotspots. The influence of hotspots on explosive initiation has been well studied; however, few studies have been conducted on the effect of intermediate-sized voids (0.1–10 mm) on a propagating detonation wave. Cylindrical voids filled with air have been studied for diameters ranging from 0.3 mm to 0.8 mm for both 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and 1,3,5-trinitro-1,3,5-triazinane (RDX)-based rubberized explosives. Continuing the investigation into single cylindrical voids, this study examined the effects of 0.5 mm diameter voids filled with different inert cylindrical metals on the detonation wave shape for an RDX-based rubberized explosive. The metals selected for experiments were 1066 aluminum, brass, copper, and tungsten. The propagation of the detonation wave was captured using a digital streak camera. Experimental results showed that the extent of detonation wave shaping was closely tied to the density differential between the bulk explosive and metal insert. Forty-four different filler materials, including non-metals, were simulated using a hydrodynamic code to further analyze material inclusion effects. The main factors hypothesized to be of interest were bulk sound speed, shock impedance, and filler material density. We found that the local detonation delay could be correlated fairly well to a ratio of bulk sound speed and density. Understanding the influence of material inclusions on detonation performance and wave shape allows for tailoring of detonations.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2024

Triple Junction Segregation Dominates the Stability of Nanocrystalline Alloys

Not Available

36 MATERIALS SCIENCE↗

DOE OSTI2019

Microbial and metabolic succession on common building materials under high humidity conditions

Despite considerable efforts to characterize the microbial ecology of the built environment, the metabolic mechanisms underpinning microbial colonization and successional dynamics remain unclear, particularly at high moisture conditions. Here, we applied bacterial/viral particle counting, qPCR, amplicon sequencing of the genes encoding 16S and ITS rRNA, and metabolomics to longitudinally characterize the ecological dynamics of four common building materials maintained at high humidity. We varied the natural inoculum provided to each material and wet half of the samples to simulate a potable water leak. Wetted materials had higher growth rates and lower alpha diversity compared to non-wetted materials, and wetting described the majority of the variance in bacterial, fungal, and metabolite structure. Inoculation location was weakly associated with bacterial and fungal beta diversity. Material type influenced bacterial and viral particle abundance and bacterial and metabolic (but not fungal) diversity. Metabolites indicative of microbial activity were identified, and they too differed by material.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Electrical modeling of InAs/GaSb superlattice mid-wavelength infrared pin photodiode to analyze experimental dark current characteristics

Dark current characteristics of 7 Monolayers (ML) InAs/ 4 ML GaSb SL pin photodiodes are simulated using ATLAS software. Using appropriate models and material parameters, we obtain good agreement between the simulated and the experimental dark current curves of photodiodes grown by molecular beam epitaxy. The n-type non-intentionally-doped (nid) SL samples exhibit a dependence of the lifetime with temperature following the T{sup -1/2} law, signature of Shockley-Read-Hall (SRH) Generation-Recombination current. We also studied the dependence of the dark current with the absorber doping level. It appears that the absorber doping level must not exceed a value of 2×10¹⁵cm⁻³, above this value the dark current is increasing with increased doping level. However for this doping value, a dark current as low as 5 × 10⁻⁹ A/cm², at 50 mV reverse bias at 77 K can be obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Diabatic error and propagation of Majorana zero modes in interacting quantum dots systems

Motivated by recent experimental progress in realizing Majorana zero modes (MZMs) using quantum dot systems, we investigate the diabatic errors associated with the movement of those MZMs. The movement is achieved by tuning time-dependent gate potentials applied to individual quantum dots, effectively creating a moving potential wall. To probe the optimized movement of MZMs, we calculate the experimentally accessible time-dependent fidelity and local density-of-states using many-body time-dependent numerical methods. Furthermore, our analysis reveals that an optimal potential wall height is crucial to preserve the well-localized nature of the MZM during its movement. Moreover, we analyze diabatic errors in realistic quantum-dot systems, incorporating the effects of repulsive Coulomb interactions and disorder in both hopping and pairing terms. Additionally, we provide a comparative study of diabatic errors arising from the simultaneous versus sequential tuning of multiple gates during the MZMs movement. Finally, we estimate the timescale required for MZM transfer in a six-quantum-dot system, demonstrating that MZM movement is feasible and can be completed well within the qubit's operational lifetime in practical quantum-dot setups.

Density of states↗

DOE OSTI2025

X-ray and Neutron Radiography for Quantitative Material Reconstructions

Radiography is a powerful tool to determine the interior structure of objects. X-ray radiography is widely used and provides high-resolution images, though X-rays have limited transmission through materials of high atomic number (Z) and density. In contrast, neutrons can penetrate many materials that are heavily attenuating to X-rays, such as metals, providing contrast in the inner layers of highly attenuating items. Past work has shown the value in using both X-ray and neutron radiography for estimating material thicknesses, though that work was limited to simulated data. Here, we demonstrate quantitative material reconstructions using experimental X-ray and neutron radiography data from lab-based systems, accurately modeling radiography system responses to within a few percent to enable quantitative measures of material thickness. We demonstrate the utility of neutron radiography and X-ray radiography for these quantitative reconstructions and introduce methods for using their complementarity to improve image quality and optimize experimental design.

Gilbert, Andrew J.↗

DOE OSTI2017

Simulation of Multipacting with Space Charge Effect

Here, the electron multiplication on surfaces exposed to an oscillating electromagnetic field causes the phenomenon of multipacting, which can degrade significantly the performance of vacuum RF devices, especially accelerating cavities. It is a serious obstacle to be avoided for normal operation of particle accelerator and their RF components. Many types of room temperature and superconducting accelerating cavities are designed and produced at Fermilab for different projects. The extensive simulations of multipacting in the cavities with updated material properties and comparison of the simulation results with experimental data are routinely performed during electromagnetic design of the cavities. The new advanced computing capabilities made it possible to take the space charge effect into account in the multipacting simulations. The basic new features of multipacting process that appear due to the space charge effect are shown for the classic case of the parallel plates and discussed. As the first practical application of the multipacting simulations with space charge effect the study of multipacting in the low-beta and high-beta 650 MHz elliptical superconducting cavities is also presented.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

MST e-News December 2018

36 MATERIALS SCIENCE↗

DOE OSTI2019

Being Scientific: Saryu Fensin: Sparking innovations in both materials science and shock physics

As an enterprising materials scientist, Saryu Fensin leverages both experiments and simulations to improve understanding of how materials behave when subjected to extreme forces. Her aim is to use the complementary techniques to design and develop innovative materials for use in extreme conditions such as stockpile-focused applications. “To certify our stockpile with confidence, we need to understand the role a material’s microstructure plays in determining its dynamic properties,” Saryu says. “I’m hoping to solve this puzzle and improve our predictive capability to model material response in extreme conditions. Achieving this kind of specific controlled functionality of materials could have a big impact on the Laboratory’s national security science mission.” Her tools include molecular dynamics, Monte Carlo methods, gas gun experiments, metallography and various microscopy techniques. She looks forward to the prospect of new capabilities that could let her "see" inside materials.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Synergistic effects of ultraviolet radiation, thermal cycling, and atomic oxygen on altered and coated Kapton surfaces

The photovoltaic (PV) power system for Space Station Freedom (SSF) uses solar array blankets which provide structural support for the solar cells and house the electrical interconnections. In the low Earth orbital (LEO) environment where SSF will be located, surfaces will be exposed to potentially damaging environmental conditions including solar ultraviolet (UV) radiation, thermal cycling, and atomic oxygen. It is necessary to use ground based tests to determine how these environmental conditions would affect the mass loss and optical properties of candidate SSF blanket materials. Silicone containing, silicone coated, and SiO(x) coated polyimide film materials were exposed to simulated LEO environmental conditions to determine there durability and whether the environmental conditions of UV, thermal cycling and oxygen atoms act synergistically on these materials. A candidate PV blanket material called AOR Kapton, a polysiloxane polyimide cast from a solution mixture, shows an improvement in durability to oxygen atoms erosion after exposure to UV radiation or thermal cycling combined with UV radiation. This may indicate that the environmental conditions react synergistically with this material, and the damage predicted by exposure to atomic oxygen alone is more severe than that which would occur in LEO where atomic oxygen, thermal cycling and UV radiation are present together.

Dever, Joyce A.↗

NASA NTRS1992

Synergistic effects of ultraviolet radiation, thermal cycling and atomic oxygen on altered and coated Kapton surfaces

The photovoltaic (PV) power system for Space Station Freedom (SSF) uses solar array blankets which provide structural support for the solar cells and house the electrical interconnections. In the low earth orbital (LEO) environment where SSF will be located, surfaces will be exposed to potentially damaging environmental conditions including solar ultraviolet (UV) radiation, thermal cycling, and atomic oxygen. It is necessary to use ground based tests to determine how these environmental conditions would affect the mass loss and optical properties of candidate SSF blanket materials. Silicone containing, silicone coated, and SiO(x) coated polyimide film materials were exposed to simulated LEO environmental conditions to determine their durability and whether the environmental conditions of UV, thermal cycling and oxygen atoms act synergistically on these materials. A candidate PV blanket material called AOR Kapton, a polysiloxane polyimide cast from a solution mixture, shows an improvement in durability to oxygen atoms erosion after exposure to UV radiation or thermal cycling combined with UV radiation. This may indicate that the environmental conditions react synergistically with this material, and the damage predicted by exposure to atomic oxygen alone is more severe than that which would occur in LEO where atomic oxygen, thermal cycling and UV radiation are present together.

Dever, Joyce A.↗