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DOE OSTI2024

Computational design of high-entropy rare earth aluminum garnets for advanced thermal and environmental barrier coatings

To enhance the protection of Ni-based superalloys in gas turbine engines’ high-temperature environments, it’s crucial to develop advanced thermal/environmental barrier coating (T/EBC) materials with a balanced combination of thermal and mechanical properties. This optimization is essential to safeguard against chemical and thermal challenges. Here, in this study, we harness the power of density functional theory (DFT) in conjunction with combinatorial chemistry methodologies to engineer high-performance high-entropy rare earth disilicates of the RE 3 Al 5 O 12 family (where RE denotes Y, Gd, Er, and Yb). These materials are meticulously designed to exhibit superior phase stability, a targeted coefficient of thermal expansion (CTE), low lattice thermal conductivity, and robust mechanical properties. The determination of CTE values is accomplished through phonon calculations at various volume settings within the quasi-harmonic approximation, while lattice thermal conductivities are rigorously assessed employing the Debye-Callaway model, accounting for three distinct phonon processes. Our findings highlight the remarkable attributes of the solid solution (Y 1/4 Gd 1/4 Er 1/4 Yb 1/4 ) 3 Al 5 O 12 , which displays a reduction in lattice thermal conductivity compared to its individual constituents while maintaining a favorable range of CTE values. The novel T/EBC material, distinguished by their multifaceted functionalities, are poised to use in substantial enhancements in the performance of engines.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Tailoring Thermal and Mechanical Performance Through Multimaterial Laser Powder Directed Energy Deposition of Copper and 17-4PH Stainless Steel

This study investigates the additive manufacturing (AM) processing, microstructural evolution, and resulting mechanical and thermal properties of multimaterial components combining 17-4PH stainless steel and pure copper (Cu) fabricated via laser powder directed energy deposition (LP-DED). Conventional tooling steels exhibit limited thermal conductivity, significantly constraining production throughput in high-volume processes. Incorporating Cu, with its superior thermal conductivity, could significantly enhance tool performance, though Cu and steel present metallurgical incompatibilities when processed via AM. A systematic investigation was conducted across compositions ranging from 0 to 100 wt% Cu, revealing critical thresholds influencing solidification behavior, defect formation, microstructure, hardness, and thermal transport. Optical microscopy, electron backscatter diffraction (EBSD), hardness testing, and thermal conductivity measurements provided comprehensive process–structure–property correlations. Severe hot cracking occurred at low-Cu contents (6–25 wt%), aligning generally well with crack susceptibility modeling, with an unexpected discrepancy at 25 wt%. Porosity remained low (≥99% dense) throughout the compositional spectrum. EBSD analysis revealed a transformation from columnar martensitic structures at low-Cu contents to equiaxed FCC Cu-dominated structures at higher Cu concentrations, highlighting the complex microstructural transitions driven by Cu-induced changes in solidification and phase stability. Hardness decreased from 330 HV (pure 17-4PH) to 62 HV (pure Cu), consistent with microstructural changes. Concurrently, thermal conductivity improved substantially from 13.5 W/m K to 367.9 W/m K, emphasizing Cu’s dominant role in thermal transport. The findings highlight the feasibility of leveraging compositional gradients between 17-4PH and Cu to achieve tailored tooling with optimized thermal and mechanical performance.

17-4PH↗

DOE OSTI2014

Gas source molecular beam epitaxy of scandium nitride on silicon carbide and gallium nitride surfaces

Scandium nitride (ScN) is a group IIIB transition metal nitride semiconductor with numerous potential applications in electronic and optoelectronic devices due to close lattice matching with gallium nitride (GaN). However, prior investigations of ScN have focused primarily on heteroepitaxial growth on substrates with a high lattice mismatch of 7%–20%. In this study, the authors have investigated ammonia (NH{sub 3}) gas source molecular beam epitaxy (NH{sub 3}-GSMBE) of ScN on more closely lattice matched silicon carbide (SiC) and GaN surfaces (<3% mismatch). Based on a thermodynamic analysis of the ScN phase stability window, NH{sub 3}-GSMBE conditions of 10{sup −5}–10{sup −4} Torr NH{sub 3} and 800–1050 °C where selected for initial investigation. In-situ x-ray photoelectron spectroscopy (XPS) and ex-situ Rutherford backscattering measurements showed all ScN films grown using these conditions were stoichiometric. For ScN growth on 3C-SiC (111)-(√3 × √3)R30° carbon rich surfaces, the observed attenuation of the XPS Si 2p and C 1s substrate core levels with increasing ScN thickness indicated growth initiated in a layer-by-layer fashion. This was consistent with scanning electron microscopy (SEM) images of 100–200 nm thick films that revealed featureless surfaces. In contrast, ScN films grown on 3C-SiC (111)-(3 × 3) and 3C-SiC (100)-(3 × 2) silicon rich surfaces were found to exhibit extremely rough surfaces in SEM. ScN films grown on both 3C-SiC (111)-(√3 × √3)R30° and 2H-GaN (0001)-(1 × 1) epilayer surfaces exhibited hexagonal (1 × 1) low energy electron diffraction patterns indicative of (111) oriented ScN. X-ray diffraction ω-2θ rocking curve scans for these same films showed a large full width half maximum of 0.29° (1047 arc sec) consistent with transmission electron microscopy images that revealed the films to be poly-crystalline with columnar grains oriented at ≈15° to the [0001] direction of the 6H-SiC (0001) substrate. In-situ reflection electron energy loss spectroscopy measurements determined the band-gap for the NH{sub 3}-GSMBE ScN films to be 1.5 ± 0.3 eV, and thermal probe measurements indicated all ScN films to be n-type. The four point probe sheet resistance of the ScN films was observed to increase with decreasing growth temperature and decreased with unintentional oxygen incorporation. Hg probe capacitance–voltage measurements indicated N{sub D}-N{sub A} decreased with decreasing growth temperature from 10{sup 19} to 10{sup 20}/cm{sup 3} for the lowest resistivity films to ≅5 × 10{sup 16}/cm{sup 3} for the highest resistivity films. In-situ ultraviolet photoelectron spectroscopy measurements additionally showed the valence band maximum moving from 1.4 to 0.8 eV below the Fermi level with decreasing growth temperature consistent with the increased resistivity and reduction in carrier concentration. These results suggest that additional reductions in ScN carrier concentrations can be achieved via continued optimization of ScN growth conditions and selection of substrate orientation and surface termination.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Progress in the Construction and Testing of the Tianlai Radio Interferometers

The Tianlai Pathfinder is designed to demonstrate the feasibility of using a wide field of view radio interferometers to map the density of neutral hydrogen in the Universe after the Epoch of Reionizaton. This approach, called 21~cm intensity-mapping, promises an inexpensive means for surveying the large-scale structure of the cosmos. The Tianlai Pathfinder presently consists of an array of three, 15~m $\times$ 40~m cylinder telescopes and an array of sixteen, 6~m diameter dish antennas located in a radio-quiet part of western China. The two types of arrays were chosen to determine the advantages and disadvantages of each approach. The primary goal of the Pathfinder is to make 3D maps by surveying neutral hydrogen over large areas of the sky %$20,000 {\rm deg}^2$ in two different redshift ranges: first at $1.03 > z > 0.78$ ($700 - 800$~MHz) and later at $0.21 > z > 0.12$ ($1170 - 1270$~MHz). The most significant challenge to $21$~cm intensity-mapping is the removal of strong foreground radiation that dwarfs the cosmological signal. It requires exquisite knowledge of the instrumental response, i.e. calibration. In this paper, we provide an overview of the status of the Pathfinder and discuss the details of some of the analysis that we have carried out to measure the beam function of both arrays. We compare electromagnetic simulations of the arrays to measurements, discuss measurements of the gain and phase stability of the instrument, and provide a brief overview of the data processing pipeline.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Pressure compression of CdSe nanoparticles into luminescent nanowires

Oriented attachment (OA) of synthetic nanocrystals is emerging as an effective means of fabricating low-dimensional nanoscale materials. However, OA relies on energetically favorable nanocrystal facets to grow nanostructured materials. Consequently, nanostructures synthesized through OA are generally limited to a specific crystal facet in their final morphology. We report our discovery that high-pressure compression can induce consolidation of spherical CdSe nanocrystal arrays, leading to unexpected one-dimensional semiconductor nanowires that do not exhibit the typical crystal facet. In particular, in situ high-pressure synchrotron x-ray scattering, optical spectroscopy, and high-resolution transmission electron microscopy characterizations indicate that by manipulating the coupling between nanocrystals through external pressure, a reversible change in nanocrystal assemblies and properties can be achieved at modest pressure. When pressure is increased above a threshold, these nanocrystals begin to contact one another and consolidate, irreversibly forming one-dimensional luminescent nanowires. High-fidelity molecular dynamics (MD) methods were used to calculate surface energies and simulate compression and coalescence mechanisms of CdSe nanocrystals. The MD results provide new insight into nanowire assembly dynamics and phase stability of nanocrystalline structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Hybrid magnon-phonon localization enhances function near ferroic glassy states

Ferroic materials on the verge of forming ferroic glasses exhibit heightened functionality that is often attributed to competing long- and short-range correlations. However, the physics underlying these enhancements is not well understood. The Ni 45 Co 5 Mn 36.6 In 13.4 Heusler alloy is on the edge of forming both spin and strain glasses and exhibits magnetic field–induced shape memory and large magnetocaloric effects, making it a candidate for multicaloric cooling applications. We show using neutron scattering that localized magnon-phonon hybrid modes, which are inherently spread across reciprocal space, act as a bridge between phonons and magnons and result in substantial magnetic field–induced shifts in the phonons, triple the caloric response, and alter phase stability. We attribute these modes to the localization of phonons and magnons by antiphase boundaries coupled to magnetic domains. Because the interplay between short- and long-range correlations is common near ferroic glassy states, our work provides general insights on how glassiness enhances function.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Waveform-dependent air fluorescence from neutral and ionic nitrogen molecules

Laser-induced air fluorescence in the ultraviolet regime is primarily attributed to transitions between the C and B states in excited neutral N 2 molecules and between the B and X states in N$^+_2$ ions. However, the mechanism underlying the former remains contentious, as direct population to the C state by light fields is forbidden by electron spin constraints. In this work, we investigate the mechanism of air fluorescence from excited neutral N 2 molecules by carrier-envelope phase–stabilized sub–4 femtosecond pulses. Our results show that fluorescence from N$^+_2$ ions reaches a maximum with cosine-like pulses, while fluorescence from excited neutral N 2 molecules peaks with sine-like pulses. In addition, by scanning the chirp of the driving pulse, we find that ionic fluorescence is maximized with chirp-free pulses, whereas neutral fluorescence favors negatively chirped pulses. These observations, supported by classical trajectory Monte Carlo simulations, support the mechanism of intersystem crossing from excited spin-singlet states, which are populated via recollision-induced strong-field excitation.

Science & Technology - Other Topics↗

DOE OSTI2019

Nearly ferromagnetic spin-triplet superconductivity

Spin-triplet superconductors potentially host topological excitations that are of interest for quantum information processing. We report the discovery of spin-triplet superconductivity in UTe 2 , featuring a transition temperature of 1.6 kelvin and a very large and anisotropic upper critical field exceeding 40 teslas. This superconducting phase stability suggests that UTe 2 is related to ferromagnetic superconductors such as UGe 2 , URhGe, and UCoGe. However, the lack of magnetic order and the observation of quantum critical scaling place UTe 2 at the paramagnetic end of this ferromagnetic superconductor series. A large intrinsic zero-temperature reservoir of ungapped fermions indicates a highly unconventional type of superconducting pairing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Priority compositions of boron carbide crystals obtained by self-propagating high-temperature synthesis

Splitting of reflections from boron carbide has been found for the first time by an X-ray diffraction study of polycrystalline mixture of boron carbide B{sub 15–x}C{sub x}, (1.5 ≤ x ≤ 3) and its magnesium derivative C{sub 4}B{sub 25}Mg{sub 1.42}. An analysis of reflection profiles shows that this splitting is due to the presence of boron carbide phases of different compositions in the sample, which are formed during crystal growth. The composition changes from B{sub 12.9}C{sub 2.1} to B{sub 12.4}C{sub 2.6}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Structural modifications of graphyne layers consisting of carbon atoms in the sp- and sp{sup 2}-hybridized states

A model scheme is proposed for obtaining layered compounds consisting of carbon atoms in the sp- and (vnsp){sup 2}-hybridized states. This model is used to find the possibility of existing the following seven basic structural modifications of graphyne: α-, β1-, β2-, β3-, γ1-, γ2-, and γ3-graphyne. Polymorphic modifications β3 graphyne and γ3 graphyne are described. The basic structural modifications of graphyne contain diatomic polyyne chains and consist only of carbon atoms in two different crystallographically equivalent states. Other nonbasic structural modifications of graphyne can be formed via the elongation of the carbyne chains that connect three-coordinated carbon atoms and via the formation of graphyne layers with a mixed structure consisting of basic layer fragments, such as α-β-graphyne, α-γ-graphyne, and β-γ-graphyne. The semiempirical quantum-mechanical MNDO, AM1, and PM3 methods and ab initio STO6-31G basis calculations are used to find geometrically optimized structures of the basic graphyne layers, their structural parameters, and energies of their sublimation. The energy of sublimation is found to be maximal for γ2-graphyne, which should be the most stable structural modification of graphyne.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Cation Dynamics in Hybrid Halide Perovskites

Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally distinct from traditional compound semiconductors composed of tetrahedrally coordinated elements with an average valence electron count of silicon. The additional dynamic degrees of freedom of hybrid halide perovskites underlie many of their potentially transformative physical properties. Neutron scattering and spectroscopy studies of the atomic dynamics of these materials have yielded significant insights into their functional properties. Specifically, inelastic neutron scattering has been used to elucidate the phonon band structure, and quasi-elastic neutron scattering has revealed the nature of the uncorrelated dynamics pertaining to molecular reorientations. Understanding the dynamics of these complex semiconductors has elucidated the temperature-dependent phase stability and origins of defect-tolerant electronic transport from the highly polarizable dielectric response. Furthermore, the dynamic degrees of freedom of the hybrid perovskites provide additional opportunities for application engineering and innovation.

Materials Science↗

DOE OSTI2019

Optical and Physical Probing of Thermal Processes in Semiconductor and Plasmonic Nanocrystals

This article reviews thermal properties of semiconductor and emergent plasmonic nanomaterials with a focus on mechanisms through which hot carriers and phonons are produced and dissipated, as well as the related impact on optoelectronic properties. Equilibrium elevated temperatures, of particular relevance to implementation of nanomaterials in devices, affect absorptive and radiative transitions as well as emission efficiency that can present reversible and irreversible changes with temperature. In noble metal or doped semiconductor/insulator nanomaterials, hot carriers and lattice heating can substantially influence localized surface plasmon resonances and yield large, ultrafast changes in transmission, or strongly oscillatory coherences. Transient optical and diffraction characterizations enable non-equilibrium investigations of phonon dynamics and cooling such as lattice expansion and crystal phase stability. Timescales of nanoparticle thermalization with surroundings and transport of heat within films of such materials is also discussed.

optical probe↗

DOE OSTI2016

CaO-MgO-Al 2 O 3 -SiO 2 (CMAS) corrosion of Gd 2 Zr 2 O 7 and Sm 2 Zr 2 O 7

Ceramic thermal barrier coatings are applied to superalloys used in gas turbine engineering to increase the operating temperature and the energy conversion efficiency. However, dust consisting of CaO-MgO-Al 2 O 3 -SiO 2 (CMAS) from the air can be injected into the engines and corrode the thermal barrier coatings. Lanthanide zirconates are promising materials in thermal barrier coatings due to their low thermal conductivities, good phase stability and good corrosion resistance. However, the corrosion resistance mechanism of CMAS on lanthanide zirconates is still not clearly understood. In this work, the corrosion mechanism of Gd 2 Zr 2 O 7 and Sm 2 Zr 2 O 7 in CMAS is studied. Here, the results show that the CMAS can easily react with lanthanide zirconate thermal barrier coatings to form a dense layer, which can resist further corrosion

36 MATERIALS SCIENCE↗

DOE OSTI2022

Intense infrared lasers for strong-field science

The advent of chirped-pulse amplification in the 1980s and femtosecond Ti:sapphire lasers in the 1990s enabled transformative advances in intense laser–matter interaction physics. Whereas most of experiments have been conducted in the limited near-infrared range of 0.8–1 μm, theories predict that many physical phenomena such as high harmonic generation in gases favor long laser wavelengths in terms of extending the high-energy cutoff. Significant progress has been made in developing few-cycle, carrier-envelope phase-stabilized, high-peak-power lasers in the 1.6–2 μm range that has laid the foundation for attosecond X ray sources in the water window. Even longer wavelength lasers are becoming available that are suitable to study light filamentation, high harmonic generation, and laser–plasma interaction in the relativistic regime. Long-wavelength lasers are suitable for sub-bandgap strong-field excitation of a wide range of solid materials, including semiconductors. In the strong-field limit, bulk crystals also produce high-order harmonics. In this review, we first introduce several important wavelength scaling laws in strong-field physics, then describe recent breakthroughs in short- (1.4–3 μm), mid- (3–8 μm), and long-wave (8–15 μm) infrared laser technology, and finally provide examples of strong-field applications of these novel lasers. Furthermore, some of the broadband ultrafast infrared lasers will have profound effects on medicine, environmental protection, and national defense, because their wavelengths cover the water absorption band, the molecular fingerprint region, as well as the atmospheric infrared transparent window.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Multi-millijoule hollow-core fiber compression of short-wave infrared pulses to a single cycle

Approaches for efficient pulse compression can enable dramatic increases in the available peak power, as well as enable the generation of isolated attosecond X-ray pulses. Achieving high compression ratios for longer wavelength drivers has, however, been challenging. We present the compression of few-cycle 2.1 µm central wavelength short-wave infrared laser pulses to 6.9 fs with 2.35 mJ pulse energy at a 10 kHz repetition rate. Electric field resolved measurements reveal a single cycle light field oscillation. With a carrier-envelope-phase stability of 131 mrad and average power fluctuations below 1 %, the system constitutes an excellent light source for strong-field experiments and attosecond physics.

Blöchl, Johannes [Ludwig Maximilian Univ. of Munic↗

DOE OSTI2015

Synthesis, physics, and applications of ferroelectric nanomaterials

Improvement of both solution and vapor-phase synthetic techniques for nanoscale ferroelectrics has driven progress in fundamental understanding of the polar phase at reduced dimensions, and this physical insight has pushed the boundaries of ferroelectric phase stability and polarization switching to sub-10 nm dimensions. The development and characterization of new ferroelectric nanomaterials has opened new avenues toward future nonvolatile memories, devices for energy storage and conversion, biosensors, and many other applications. This prospective will illustrate recent progress on the synthesis, fundamental understanding, and applications of zero- and one-dimensional ferroelectric nanomaterials and propose new directions for future study in all three areas.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Microscopy Techniques for Investigating the Control of Organic Constituents on Biomineralization

In this paper we address recent advances in the application of microscopy techniques to characterize crystallization processes as they relate to biomineralization and bio-inspired materials synthesis. In particular, we focus on studies aimed at revealing the role that organic macromolecules and functionalized surfaces have in modulating the mechanisms of nucleation and growth. In the nucleation studies, we explore the use of methods such asin situ transmission electron microscopy (TEM),atomic force microscopy (AFM), and cryogenic electron microscopy (cryoEM)to delineate formation pathways, phase stabilization, and the competing effects of free energy and kinetic barriers. In the growth studies, an emphasis is placed on understanding the interactions of macromolecular constituents with growing crystals and how to characterize the internal structures of the resulting composite crystals using techniques such as electron tomography, atom probe tomography (APT), and vibrational spectromicroscopy. Examples are drawn from both biological and bio-inspired synthetic systems.

Hendley, Coit T.↗

DOE OSTI2018

Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data

The multiphonon python package calculates phonon density of states, a reduced representation of vibrational property of condensed matter (see, for example, Section “Density of Normal Modes” in Chapter 23 “Quantum Theory of the Harmonic Crystal” of (Ashcroft and Mermin 2011)), from inelastic neutron scattering (see, for example (B. Fultz et al. 2006–2016)) spectrum from a powder sample. Inelastic neutron spectroscopy (INS) is a probe of excitations in solids of vibrational or magnetic origins. In INS, neutrons can lose(gain) energy to(from) the solid in the form of quantized lattice vibrations – phonons. Measuring phonon density of states is usually the first step in determining the phonon properties of a material experimentally. Phonons play a very important role in understanding the physical properties of a solid, including thermal conductivity and electrical conductivity. Hence, INS is an important tool for studying thermoelectric materials (Budai et al. 2014, Li et al. (2015)), where low thermal conductivity and high electrical conductivity are desired. Study of phonon entropy also made important contributions to the research of thermal dynamics and phase stability of materials (B. Fultz 2010, bogdanoff2002phonon, swan2006vibrational).

36 MATERIALS SCIENCE↗