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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

International Space Station Freedom Program (SSFP) flight test demonstrations - Results and future plans

SSFP flight test demonstrations conducted to verify and quantify the performance of selected technologies needed for the development of the Space Station are described. Attention is focused on the performance of thermal systems, the effects of atomic oxygen on materials, and the difficulties of on-orbit crew mobility for assembly and operations utilizing either extravehicular robots or methods. Consideration is given to challenges in system development, a technology assessment summary for the areas of thermal systems, materials, EVA activities, and the results of flight demonstrations.

Simon, William E.↗
NASA NTRS2012

Graphene Transparent Conductive Electrodes for Next- Generation Microshutter Arrays

Graphene is a single atomic layer of graphite. It is optically transparent and has high electron mobility, and thus has great potential to make transparent conductive electrodes. This invention contributes towards the development of graphene transparent conductive electrodes for next-generation microshutter arrays. The original design for the electrodes of the next generation of microshutters uses indium-tin-oxide (ITO) as the electrode material. ITO is widely used in NASA flight missions. The optical transparency of ITO is limited, and the material is brittle. Also, ITO has been getting more expensive in recent years. The objective of the invention is to develop a graphene transparent conductive electrode that will replace ITO. An exfoliation procedure was developed to make graphene out of graphite crystals. In addition, large areas of single-layer graphene were produced using low-pressure chemical vapor deposition (LPCVD) with high optical transparency. A special graphene transport procedure was developed for transferring graphene from copper substrates to arbitrary substrates. The concept is to grow large-size graphene sheets using the LPCVD system through chemical reaction, transfer the graphene film to a substrate, dope graphene to reduce the sheet resistance, and pattern the film to the dimension of the electrodes in the microshutter array. Graphene transparent conductive electrodes are expected to have a transparency of 97.7%. This covers the electromagnetic spectrum from UV to IR. In comparison, ITO electrodes currently used in microshutter arrays have 85% transparency in mid-IR, and suffer from dramatic transparency drop at a wavelength of near-IR or shorter. Thus, graphene also has potential application as transparent conductive electrodes for Schottky photodiodes in the UV region.

Li, Mary↗
DOE OSTI2022

Expanding the Material Search Space for Multivalent Cathodes

Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries; however, their performance have been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A computational screening approach to identify high-performance multivalent intercalation cathodes among materials that do not contain the working ion of interest has been developed, which greatly expands the search space that can be considered for material discovery. This approach has been applied to magnesium cathodes as a proof of concept, and four resulting candidate materials [NASICON V 2 (PO 4 ) 3 , birnessite NaMn 4 O 8 , tavorite MnPO 4 F, and spinel MnO 2 ] are discussed in further detail. In examining the ion migration environment and associated Mg 2+ migration energy in these materials, local energy maxima are found to correspond with pathway positions where Mg 2+ passes through a plane of anion atoms. While previous studies have established the influence of local coordination on multivalent ion mobility, these results suggest that considering both the type of the local bonding environment and available free volume for the mobile ion along its migration pathway can be significant for improving solid-state mobility.

25 ENERGY STORAGE↗
NASA NTRS2010

A Comparison of Oxidized Carbon Abundances among Comets

Comets contain relatively well preserved icy material remaining from the epoch of Solar System formation, however the extent to which these ices are modified from their initial state remains a fundamental question in cometary science. As a comet approaches the Sun, sublimation of the ices contained in its nucleus (termed " native ices") releases parent volatiles into the coma, where they can be measured spectroscopically. One means of assessing the degree to which interstellar ices were processed prior to their incorporation into cometary nuclei is to measure the relative abundances of chemically-related parent volatiles. For example, formation of C2H6 by hydrogen atom addition (e.g., to C2H2) on surfaces of ice-mantled grains was proposed to explain the high C2H6 to CH4 abundance observed in C/1996 B2 (Hyakutake) [1]. The large C2H6/CH4 abundance ratios measured universally in comets, compared with those predicted by gas phase production of C2H6, establishes H-atom addition as an important and likely ubiquitous process. CO should also be hydrogenated on grain surfaces. Laboratory irradiation experiments on interstellar ice analogs indicate this to require very low temperatures (T approx. 10-25 K), the resulting yields of H2CO and CH3OH being highly dependent both on hydrogen density (i.e., fluence) and on temperature ([2],[3]). This relatively narrow range in temperature reflects a lack of mobility below 8-10 K on the one hand, and reduced sticking times for H-atoms as grain surfaces are warmed above 20 K on the other. The relative abundances of these three chemically-related molecules in comets provides one measure of the efficiency of H-atom addition to CO on pre-cometary grains (Fig. 1).

DiSanti, M. A.↗
DOE OSTI2023

Solute effects upon dislocation motion and recovery in Mg alloys (Final Report)

The objective the research was to develop a firmer understanding of the interactions between substitutional solute atoms and dislocations within Mg alloys. These interactions govern the absolute and relative mobilities of various types of dislocations in Mg (e.g., basal < a>, non-basal < a>, and pyramidal < c+a>). Furthermore, they have an impact on dislocation recovery processes (e.g., cross-glide, climb, rearrangement, and annihilation). Ultimately, solute-dislocation interactions strongly impact a) strain hardening, b) strain rate sensitivity, c) plastic anisotropy of textured polycrystals, d) texture evolution, e) dislocation substructures evolution, and even f) recrystallization behavior. It is broadly known that Mg alloys exhibit poor low temperature formability. Since formability is largely governed by properties (a) – (c) in this list, it is critical to develop a better understanding of solute-dislocation interactions, if one hopes to improve the situation. While the theory of static solute strengthening is well developed, especially for alloys with face centered cubic (FCC) crystal structures, there are outstanding questions related to applications to hexagonal close packed (HCP) crystal structures and dynamic strain aging (DSA) in materials of various structures. DSA has far-reaching implications for metal formability and, in the case of Mg alloys, appears to correlate with the so-called rare-earth (RE) texture which has been shown to benefit formability. The Portevin-Le Chatelier (PLC) effect, and associated negative strain rate sensitivity, occur at higher temperatures (>100℃) in Mg alloys as compared with similar Al alloys, even though they have similar melting points and solute diffusivities. Our preliminary research has shown that modern, physics-based models of DSA can be tuned to describe the behavior of Mg alloys if a rather higher activation enthalpy is assumed for cross-core diffusivity. While this partially explains the delay in DSA to higher temperatures, it is also hypothesized that this delay is due in part to the intrinsically more thermally activated (rate sensitive) nature of non-basal < a> dislocation motion which is required for macroscopic flow of Mg alloys, whereas octahedral slip in many FCC metals like aluminum is essentially athermal at room temperature. It was originally proposed to employ a combination of in-situ diffraction-based experimental characterization to validate existing theory. It was envisioned to perform in-situ transmission electron microscopy (TEM) to assess individual dislocation behavior and in-situ high-energy X-ray diffraction (HEXRD) techniques which were showing great promise for elucidating collective dislocation behavior, 2 including recovery, especially if the contributions to various forms of diffraction peak broadening (𝜂𝜂,𝜔𝜔,and 2𝜃𝜃) can be effectively integrated. Finally, it was envisioned to perform discrete dislocation dynamics (DDD) modeling approaches to aide in the interpretation of both TEM and HEXRD experiments. In the end, mechanical tests were performed on more complex Mg alloys which exhibited evidence of dynamic strain aging, and this led to the establishment of another project. Mechanical test data obtained at McMaster University served as the basis of an assessment of the applicability of Bazinski’s “stress equivalence” theory of solute strengthening to polycrystalline alloys of Mg. Although we did not succeed in applying the approach to Mg alloys, we did develop expertise with the HEXRD approach using a BCC, β-Ti alloy and demonstrated numerous new capabilities that may be applied to any polycrystalline material in collaboration with researchers at CHESS and around the world: (1) assessment of details of the elastoplastic transition (yielding) using a combination of HEXRD and full-field polycrystal plasticity modeling, (2) the first-ever experimental observation of strong stress rotation within the individual grains of a polycrystalline material, and (3) a comprehensive analysis of the grain-level dislocation density evolution based upon diffraction peak broadening along 𝜂𝜂,𝜔𝜔,and 2𝜃𝜃 directions. This final aspect allowed us to confirm that dislocations were gliding on multiple plane types and not restricted to {110} type planes, and it also provided clues as to why some grains were unloading during straining, with surprising implications for our understanding of the effects of geometrically necessary dislocations (GNDs). Finally, graduate student, Mohammed Shabana, developed a MATLAB code which confirmed the conclusions of Prof. Catalin Picu (Rensallear Polytechnic Institute, RPI) regarding the effect of solute-trapped, forest dislocations on the breaking stress of Lomer lock junctions in FCC metal alloys. He applied the same anisotropic line-tension model to a variety of dislocation junction configurations and found an inconsistency in the widely cited results of Dupuy and Fivel regarding the Hirth Lock, and he outlined an approach to extend these finding to HCP Mg alloys that we are still pursuing with discretionary fundings at UVA.

36 MATERIALS SCIENCE↗
NASA NTRS1987

The role of electronic mechanisms in surface erosion and glow phenomena

Experimental studies of desorption induced by electronic transitions (DIET) are described. Such studies are producing an increasingly complete picture of the dynamical pathways through which incident electronic energy is absorbed and rechanneled to produce macroscopic erosion and glow. These mechanistic studies can determine rate constants for erosion and glow processes in model materials and provide valuable guidance in materials selection and development. Extensive experiments with electron, photon, and heavy particle irradiation of alkali halides and other simple model materials have produced evidence showing that: (1) surface erosion, consisting primarily in the ejection or desorption of ground-state neutral atoms, occurs with large efficiencies for all irradiated species; (2) surface glow, resulting from the radiative decay of desorbed atoms, likewise occurs for all irradiating species; (3) the typical mechanism for ground-state neutral desorption is exciton formation, followed by relaxation to a permanent, mobile electronic defect which is the precursor to bond-breaking in the surface or near-surface bulk of the material; and (4) the mechanisms for excited atom formation may include curve crossing in atomic collisions, interactions with surface defect or impurity states, or defect diffusion.

Haglund, Richard F., Jr.↗
DOE OSTI2026

A New Route Toward Atomically Flat and Defect-Free Ge/SiGe Planar Heterostructures

Germanium-based planar heterostructures are emerging as versatile platforms for realizing quantum devices. In particular, planar Ge/SiGe quantum wells (QWs) host hole states with exceptionally high mobility and strong, electrically tunable spin–orbit interactions, enabling full electrical control of quantum information. A key requirement for these systems is the growth of microscopic, defect-free, atomically flat Ge QW heterostructures on relaxed or reverse-graded SiGe buffer layers, as well as on commercial Ge substrates. While several physical deposition techniques have demonstrated high-quality planar Ge/SiGe QWs, a major challenge remains: minimizing defect density typically requires high growth temperatures, which are incompatible with standard CMOS process flows. Here, we present a convenient low-temperature process for realizing high-quality planar SiGe/Ge heterostructures using a combination of thermal and electron-beam evaporation. We systematically map the effects of ex-situ and in-situ substrate preparation protocols, growth temperature, and post-deposition annealing conditions, and correlate these parameters with surface roughness and defect density. We find that in-situ oxide desorption conditions and post-annealing parameters have the most pronounced impact on improving surface quality. Under optimized conditions, we achieve atomically smooth surfaces with root-mean-square roughness σrms​ ≤ 10 Å and negligible defect density. Interestingly, thermally evaporated Ge layers exhibit oriented triangular crystallites that elongate upon post-annealing in the presence of high Ge vapor pressure. These results demonstrate that this simple, low-temperature deposition approach is a viable and effective route for achieving high-quality Ge QW heterostructures, with strong potential for scalable quantum computing and sensing applications.

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗
DOE OSTI2026

A New Route Toward Atomically Flat and Defect-Free Ge/SiGe Planar Heterostructures

Germanium-based planar heterostructures are emerging as versatile platforms for realizing quantum devices. In particular, planar Ge/SiGe quantum wells (QWs) host hole states with exceptionally high mobility and strong, electrically tunable spin–orbit interactions, enabling full electrical control of quantum information. A key requirement for these systems is the growth of microscopic, defect-free, atomically flat Ge QW heterostructures on relaxed or reverse-graded SiGe buffer layers, as well as on commercial Ge substrates. While several physical deposition techniques have demonstrated high-quality planar Ge/SiGe QWs, a major challenge remains: minimizing defect density typically requires high growth temperatures, which are incompatible with standard CMOS process flows. Here, we present a convenient low-temperature process for realizing high-quality planar SiGe/Ge heterostructures using a combination of thermal and electron-beam evaporation. We systematically map the effects of ex-situ and in-situ substrate preparation protocols, growth temperature, and post-deposition annealing conditions, and correlate these parameters with surface roughness and defect density. We find that in-situ oxide desorption conditions and post-annealing parameters have the most pronounced impact on improving surface quality. Under optimized conditions, we achieve atomically smooth surfaces with root-mean-square roughness σrms​ ≤ 10 Å and negligible defect density. Interestingly, thermally evaporated Ge layers exhibit oriented triangular crystallites that elongate upon post-annealing in the presence of high Ge vapor pressure. These results demonstrate that this simple, low-temperature deposition approach is a viable and effective route for achieving high-quality Ge QW heterostructures, with strong potential for scalable quantum computing and sensing applications.

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗
DOE OSTI2025

Operando probing dynamic migration of copper carbonyl during electrocatalytic CO2 reduction

Single crystals and shape-controlled nanocrystals are well known to exhibit facet-dependent catalytic properties. However, few studies have investigated how those nanocrystals evolve and (de)activate during reactions, calling for the development of nanoscale time-resolved operando methods. In this context, we have designed Cu nanocubes as a model system to elucidate the underlying driving force of dynamic nanocatalyst reconstruction during the CO2 reduction reaction (CO2RR). Operando electrochemical liquid-cell scanning transmission electron microscopy (EC-STEM) and synchrotron-based X-ray spectroscopy reveal the size- and potential-dependent complete transformation from (100)-oriented Cu@Cu2O nanocubes to polycrystalline metallic Cu nanograins under CO2RR conditions. In addition, machine learning-assisted operando four-dimensional STEM reveals that large Cu nanograins derived from nanocubes form mainly crystalline domains, while their smaller counterparts are more amorphous due to faster evolution kinetics. In situ Raman spectroscopy and density functional theory calculations suggest that CO drives the ejection of single Cu atoms, resulting in few-nanometre Cu clusters and the surface migration of highly mobile copper carbonyl (Cu–CO) species. Combined, these multimodal operando methods and theoretical approaches pave the way for understanding the complex structural evolution of energy-related nanocatalysts under electrochemical conditions.

Yang, Yao↗
DOE OSTI2024

Dynamic Deformation in Nuclear Graphite and Underlying Mechanisms

Time-dependent deformation in nuclear graphite is influenced by the creation and migration of radiation-induced defects in the reactor environment. This study investigates the role of pre-existing defects such as point defect clusters and Mrozowski cracks in nuclear graphite IG-110. Separate specimens were irradiated with a 2.8 MeV Au 2+ beam with a fluence of 4.38 × 10 14 cm −2 and an 8 MeV C 2+ beam with a fluence of 1.24 × 10 16 cm −2 . Microscopic specimens were either mechanically loaded inside a transmission electron microscope (TEM) or subjected to ex situ indentation-based creep loading. In situ TEM tests showed significant plasticity in regions highly localized around the Mrozowski cracks, resembling slip or ripplocation bands. Slip bands were also seen near regions without pre-existing defects but at very high stresses. Ex situ self-ion irradiation embrittled the specimens and decreased the creep displacement and rate, while heavy ion irradiation resulted in the opposite behavior. We hypothesize that the large-sized gold ions (compared to the carbon atoms) induced interplanar swelling as well as cross-plane channels for increased defect mobility. These findings illustrate the role of pre-existing defects in the dynamic relaxation of stresses during irradiation and the need for more studies into the radiation environment’s impact on the mechanical response of nuclear graphite.

creep deformation↗
NASA NTRS2004

Self-assembled InAsSb quantum dots on (001) InP substrates

Self-assembled InAsSb quantum dots (QD) on (001) InP substrates have been grown using metalorganic vapor phase epitaxy. The dot density and size are found to be strongly dependent on the presence of arsine. Direct deposition of InSb on InP and GaSb substrates formed large islands of InSb with low density of less than 53109/cm², however, InAsSb QDs of density as high as 4 X10¹º/cm² could be self-assembled by alternating group III and group V precursors, and high density almost pure InSb QDs were achieved on In0.53Ga0.47As/InP. The formation of high density InAsSb QDs is a result of a local nonequilibrium process and a reduction in mobility of In adatoms on the growth surface due to the presence of arsenic atoms, and in the case of high density almost pure InSb QDs on InGaAs/InP, the InAs interface layer is believed to be responsible. Photoluminescence shows that InSb QDs emit light at room temperature in the range of 1.7–2.2µm.

Uhl, David↗
DOE OSTI2020

Alloying induces directionally-dependent mobility and alters migration mechanisms of faceted grain boundaries

Faceted grain boundaries exhibit unusual segregation and migration tendencies. To gain a deeper understanding of how solute atoms interact with faceted interfacial structures during migration, this study probes the migration behavior of a faceted Σ11 boundary in Cu doped with Ag atoms. Furthermore, the solutes are found to segregate to the facet with more free volume and strongly reduce boundary velocity in one migration direction, but not the other, due to the presence of a directionally-dependent motion mechanism that can escape solute pinning and therefore speed up migration. Hence, a new mechanism of chemically-induced anisotropy in grain boundary mobility is uncovered by these simulations.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Thermally Mobile Trace Elements in Carbonaceous Chondrites from Cold and Hot Deserts

Some decades ago, Anders and co-workers used RNAA to classify a number of trace elements as being volatile during nebular condensation and accretion into primitive objects based upon their strong depletion in (equilibrated) ordinary chondrites relative to C1 chondrites. Such elements, e.g. Ag, Bi, Cd, Cs, In, Se, Te, Tl, Zn and others, exhibit nearly constant, C1-normalized atomic abundances in C2 (CM2) and in C3 chondrites. They interpreted the near-constancy of these abundances according to a 2-component model in which volatiles were introduced into carbonaceous (and other) chondrites as Cl material which was diluted with differing proportions of high-temperature (i.e. volatile-free) components. In this view, mean volatile element abundances of 0.48 in C2 and 0.24-0.29 x C1 in C3 chondrites indicated that C2 and C3 chondrites are, respectively, about 1:1 and 1:2-3 mixtures of Cl-like and high temperature materials. More recently, C1 normalized abundances of such volatile elements are nearly constant in most C2-6 chondrites (i.e. 25 non-Antarctic meteorites, nearly all falls, and 36 Antarctic finds) consistent with a 2- component mixing model. However, rather than being quantized, mean volatile element contents in each chondrite define a continuum from 0.92-0.14 x Cl for these 61 chondrites. A few carbonaceous chondrites - the first having been the NIPR consortium samples B-7904, Y-82162 and Y-86720 - show an altered pattern: many of the volatile elements in each exhibit the usual constancy of C1-normalized atomic abundances, but modified by further depletion of Cd and other elements like Tl and Bi. These are the most mobile trace elements, i.e. those most readily vaporized and lost from primitive meteorites during week-long heating at greater than or equal to 400 C under low ambient pressures (initially 10 (exp -5) atm H2), simulating metamorphic conditions in a primitive parent body. Similarities between mobile element data for B-7904, Y-82162 and Y-86720 with those for Murchison heated at 500-700 C suggest that these Antarctic C1 and C2-like chondrites were metamorphosed at temperatures like these in the interiors of their parent bodies. Metamorphic temperatures inferred from RNAA data and textural/mineralogic alterations are internally consistent, agreeing with those evident in heated Murchison samples. These 3 chondrites were also heated late in their histories since all have lost cosmogenic 3-He, presumably during close solar approach, and B-7904 and Y-86720 seem also to have lost substantial proportions of radiogenic He-4 and Ar-40, cf. data. Similarities in spectral reflectance data for C-, G-, B- and F- asteroids, for these meteorites and for heated Murchison samples suggest that thermally metamorphosed interior materials in these asteroids were excavated by impacts and re-deposited on them, forming their present surfaces. Establishment of the thermal metamorphic histories of carbonaceouis chondrites, then, is essential to establishing the evolution and present-day nature of C-type and related asteroids.

Lipschutz, M. E.↗
NASA NTRS2000

Thermally Mobile Trace Elements in Carbonaceous Chondrites From Cold and Hot Deserts

Some decades ago, Anders and co-workers used RNAA to classify a number of trace elements as being volatile during nebular condensation and accretion into primitive objects based upon their strong depletion in (equilibrated) ordinary chondrites relative to C1 chondrites. Such elements, e.g. Ag, Bi, Cd, Cs, In, Se, Te, Tl, Zn and others, exhibit nearly constant, C1-normalized atomic abundances in C2 (CM2) and in C3 chondrites. They interpreted the near-constancy of these abundances according to a 2-component model in which volatiles were introduced into carbonaceous (and other) chondrites as C1 material which was diluted with differing proportions of high-temperature (i.e. volatile-free) components. In this view, mean volatile element abundances of 0.48 in C2 and 0.24-0.29 x C1 in C3 chondrites indicated that C2 and C3 chondrites are, respectively, about 1:1 and 1:2-3 mixtures of C1-like and high temperature materials. More recently, Xiao and Lipschutz found that C-normalized abundances of such volatile elements are nearly constant in most C2-6 chondrites (i.e. 25 non-Antarctic meteorites, nearly all falls, and 36 Antarctic finds) consistent with a 2-component mixing model. However, rather than being quantized, mean volatile element contents in each chondrite define a continuum from 0.92-0.14 x C1 for these 61 chondrites. A few carbonaceous chondrites, the first having been the NIPR consortium samples B-7904, Y-82162 and Y-86720, show an altered pattern: many of the volatile elements in each exhibit the usual constancy of C1-normalized atomic abundances, but modified by further depletion of Cd and other elements like Tl and Bi. These are the most mobile trace elements, i.e. those most readily vaporized and lost from primitive meteorites during week-long heating at greater than or equal to 400 C under low ambient pressures (initially 10(exp -5) atm H2), simulating metamorphic conditions in a primitive parent body. Similarities between mobile element data for B-7904, Y-82162 and Y-86720 with those for Murchison heated at 500-700 C, suggest that these Antarctic C1 - and C2-like chondrites were metamorphosed at temperatures like these in the interiors of their parent bodies. Metamorphic temperatures inferred from RNAA data and textural/mineralogic alterations are internally consistent, agreeing., with those evident in heated Murchison samples. These 3 chondrites were also heated late in their histories since all have lost cosmogenic He-3, presumably during close solar approach, and B-7904 and Y-86720 seem also to have lost substantial proportions of radiogenic He-4 and Ar-40 cf. data in. Similarities in spectral reflectance data for C-, G-, B- and F- asteroids, for these meteorites and for heated Murchison samples suggest that thermally metamorphosed interior materials in these asteroids were excavated by impacts and re-deposited on them, forming their present surfaces. Establishment of the thermal metamorphic histories of carbonaceous chondrites, then, is essential to establishing the evolution and present-day nature of C-type and related asteroids.

Lipschutz, M. E.↗
NASA NTRS1982

Design principles for high efficiency small-grain polysilicon solar cells, with supporting experimental studies

Design principles suggested here aim toward high conversion efficiency (greater than 15 percent) in polysilicon cells. The principles seek to decrease the liabilities of both intragranular and grain-boundary-surface defects. The advantages of a phosphorus atom concentration gradient in a thin (less than 50 microns) base of a p(+)/n(x)/n(+) drift-field solar cell, which produces favorable gradients in chemical potential, minority-carrier mobility and diffusivity, and recombination lifetime (via phosphorus gettering) are suggested. The degrading effects of grain boundaries are reduced by these three gradients and by substituting atoms (P, H, F or Li) for vacancies on the grain-boundary surface. From recent experiments comes support for the benefits of P diffusion down grain boundaries and, for quasi-grain-boundary-free and related structures. New analytic solutions for the n(x)-base include the effect of a power-law dependence between P concentration and lifetime. These provide an upper-bound estimate on the open circuit voltage. Finite-difference numerical solutions of the six Shockley equations furnish complete information about all solar-cell parameters and add insight concerning design.

Lindholm, F. A.↗
DOE OSTI2022

Stabilized Synthesis of 2D Verbeekite: Monoclinic PdSe 2 Crystals with High Mobility and In-Plane Optical and Electrical Anisotropy

PdSe 2 has a layered structure with an unusual, puckered Cairo pentagonal tiling. Its atomic bond configuration features planar 4-fold-coordinated Pd atoms and intralayer Se–Se bonds that enable polymorphic phases with distinct electronic and quantum properties, especially when atomically thin. PdSe 2 is conventionally orthorhombic, and direct synthesis of its metastable polymorphic phases is still a challenge. Here, we report an ambient-pressure chemical vapor deposition approach to synthesize metastable monoclinic PdSe 2 . Monoclinic PdSe 2 is shown to be synthesized selectively under Se-deficient conditions that induce Se vacancies. These defects are shown by first-principles density functional theory calculations to reduce the free energy of the metastable monoclinic phase, thereby stabilizing it during synthesis. Further, the structure and composition of the monoclinic PdSe 2 crystals are identified and characterized by scanning transmission electron microscopy imaging, convergent beam electron diffraction, and electron energy loss spectroscopy. Polarized Raman spectroscopy of the monoclinic PdSe 2 flakes reveals their strong in-plane optical anisotropy. Electrical transport measurements show that the monoclinic PdSe 2 exhibits n-type charge carrier conduction with electron mobilities up to ~298 cm 2 V –1 s –1 and a strong in-plane electron mobility anisotropy of ~1.9. The defect-mediated growth pathway identified in this work is promising for phase-selective direct synthesis of other 2D transition metal dichalcogenides.

2D material↗
DOE OSTI2024

Cluster dynamics simulations of tritium and helium diffusion in lithium ceramics

Tritium (T) and He diffusion in LiAlO 2 and LiAl 5 O 8 phases influences the performance of tritium producing burnable absorber rods (TPBARs) by affecting the gas release, swelling and thermal conductivity of Li-bearing ceramic pellets. Frenkel pair defects and clusters created by irradiation can attract T and He interstitials and form clusters of the type He i x Li, He i x Al, He i x O, T i x Li, T i x Al, and T i x O, 1 ≤ x ≤ 4 in a Li, Al or O vacancy site (notation denotes x He or T atoms in a 1 Li, 1 Al or 1 O vacant site). The concentration and mobility of each of these clusters collectively contribute to the diffusion of the He and T gases in LiAlO 2 and LiAl 5 O 8 . Here, in this work, free energy cluster dynamics simulations implemented in the Centipede code, are used to obtain the concentration and diffusivities of these clusters which are then used to calculate the total diffusivity of T and He gases in LiAlO 2 and LiAl 5 O 8 . The results show that diffusivity of T is at least one order of magnitude higher in LiAlO 2 as compared to that in LiAl 5 O 8 whereas He diffusion is 2–13 orders of magnitude higher in LiAlO 2 as compared to that in LiAl 5 O 8 . There is a higher concentration of highly diffusive species (T interstitials and T i 03 Li for the case of tritium and He i 01 Li, He i 02 Li, and He i 03 Li for the case of He) in LiAlO 2 than in LiAl 5 O 8 which increase the total diffusion of T and He in LiAlO 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Defect annihilation in heavy ion irradiated polycrystalline gold

In this study, we explore the interaction of electron wind force (EWF) with defects originating from ion irradiation in-situ inside a transmission electron microscope. Nanocrystalline gold specimens were self-ion irradiated to a dose of 5 × 10 15 ions/cm 2 (45 displacement per atom) to generate a high density of displacement damage. We also developed a molecular dynamics simulation model to understand the associated atomic scale mechanisms. Both experiments and simulations show that the EWF can impart significant defect mobility even at low temperatures, resulting in the migration and elimination of defects in a few minutes. Overall, we propose that the EWF interacts with defects to create highly glissile Shockley partial dislocations, which makes the fast and low temperature defect annihilation possible.

36 MATERIALS SCIENCE↗