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DOE OSTI2020

Scalable ultrafast epitaxy of large-grain and single-crystal II-VI semiconductors

A general problem for semiconductor applications is that very slow deposition on expensive single-crystal substrates yields high crystalline quality with excellent electro-optical properties, but at prohibitive costs and throughput for many applications. In contrast, rapid deposition on inexpensive substrates or nanocrystalline films yields low costs, but comparatively inferior crystallinity, carrier transport, and recombination. Here, we present methods to deposit single-crystal material at rates 2-3 orders of magnitude faster than state-of-the-art epitaxy with low-cost methods without compromising crystalline or electro-optical quality. For example, single-crystal CdTe and CdZnTe films that would take several days to grow by molecular-beam epitaxy are deposited in 8 minutes by close-spaced sublimation, yet retain the same crystalline quality measured by X-ray diffraction rocking curves. The fast deposition is coupled with effective n- and p-type in-situ doping by In, P, and As. The epitaxy can be extended to nanocrystalline substrates. For example, we recrystallize thin CdTe films on glass to deposit large grains with low defect density. The results provide new research paths for photovoltaics, detectors, infrared imaging, flexible electronics, and other applications.

14 SOLAR ENERGY↗

DOE OSTI2021

Room temperature facile synthesis of olivine-Co 2 SiO 4 nanoparticles utilizing a mechanochemical method

Co 2 SiO 4 is a ceramic pigment and promising battery material of significant technological interest, as well as a model end-member of one of the most important mineral families in the Earth's crust and upper mantle. All previously developed methods for synthesis of Co 2 SiO 4 require high-temperature processing, which promotes grain growth, while the nanocrystalline form is required for some important technological applications. Here, we report a successful method for synthesizing nanocrystalline Co 2 SiO 4 via a simple and inexpensive high-energy ball milling mechanochemical process. Products of the synthesis were characterized by a combination of XRD and TEM, and their crystal structures and elemental compositions are reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Damage initiation and evolution in Al-Si layered microstructures under shock loading conditions at atomic scales

Designing materials with microstructural features like multiphase interfaces have shown significant promise for usage in the next generation defense and nuclear applications. The dynamic response of these interfaces in extreme environments is observed to vary with the deformability of individual phases, which could subsequently alter the favored damage nucleation sites related to spall failure. Here, we investigate the role of spacing of interfaces in a nanocrystalline layered Aluminum-Silicon system on the shock wave propagation behavior, and microstructural and defect evolution using classical molecular dynamics simulations. The simulations are carried out with different hypothetical Al/Si microstructures including variations in the distribution of Si grains as layers in a nanocrystalline Al matrix. The molecular dynamics simulations suggest that spall failure is preferentially initiated at Al/Si interfaces. In addition, for the same system volume and same concentration of Si, a higher number of layers is marked by an increase in shock wave velocity and reduced resistance to spall failure.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Grain boundary formation through particle detachment during coarsening of nanoporous metals

Significance Nanoporous metals are prototypical bicontinuous structures that have a large surface area and many applications. We demonstrate that an in-grain orientation spread develops during coarsening in nanoporous metals, leading to the formation of a nanocrystalline–nanoporous structure. The process of particles detaching and reattaching as the structure coarsens is identified as a mechanism of grain boundary formation. Coarsening the structure results in significant particle detachment with detachment rates that vary drastically with changes in the volume fraction and volume fraction inhomogeneities in the nanostructure. These results demonstrate that particle detachment must be understood to have full control of the nanocrystalline–nanoporous structure and improve material properties.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Extended Rice–Thomson analysis and atomistic simulations revealing grain boundary effects on fracture in refractory high-entropy alloys

Significance This work serves to extend the fundamental ductile vs. brittle fracture theory, specifically the Rice–Thomson criterion, by introducing a grain boundary ahead of an initiating crack which propagates at an oblique angle to impinge the boundary. Atomistic fracture simulations on two refractory complex concentrated alloys, the brittle NbMoTaW and the ductile Nb 45 Ta 25 Ti 15 Hf 15 , demonstrate qualitative correspondence with the extended Rice–Thomson criterion and experimental observations. Abstract Understanding how grain boundaries mediate fracture remains a critical challenge in designing ductile, high-performance refractory alloys. Here, we extend the Rice–Thomson criterion to account for the angle between cracks and the impinging grain boundaries (GBs), capturing the competition between intergranular fracture and dislocation-mediated plasticity. Using machine learning interatomic potentials, we performed molecular statics simulations to probe fracture mechanisms in nanocrystalline NbMoTaW and Nb 45 Ta 25 Ti 15 Hf 15 , each with two different grain sizes, revealing trends consistent with experimental observations and the extended Rice model. Comparison with averaged R-curves for bulk samples demonstrates that GBs enhance ductility in Nb 45 Ta 25 Ti 15 Hf 15 in both grain sizes investigated. In contrast, GBs only locally improve fracture resistance in NbMoTaW when cracks are temporarily pinned at GBs inclined at high angles from the crack, but generally promote brittle intergranular fracture. These contrasting behaviors are attributed to differences in GB cohesion, reflecting clear alloying trends that align with ab-initio calculations and trends observed experimentally. Our results bridge classical fracture theory, atomistic simulations, and experimental observations, providing a comprehensive understanding of the fracture mechanisms in nanocrystalline refractory complex concentrated alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Nanoscale Phase Identification Using Two-Dimensional Pair Correlation Functions: A Case Study on Hafnium Oxide

Accurate identification of local phases in nanocrystalline materials is essential for understanding their functional properties, but it remains a significant challenge for polymorphic materials to locally differentiate them at nanoscale. This challenge is further compounded in polycrystalline materials with randomly oriented grains and the coexistence of multiple phases. In this report, we present a methodology for phase and orientation identification at the nanoscale by leveraging vector pair correlation functions extracted from atomically resolved scanning transmission electron microscopy (STEM) images. We demonstrate the accuracy of the methodology on both simulated and experimental data from HfO 2 -based films, a material that exhibits multiple coexisting phases in films with thicknesses ranging from 5 to 20 nm. While demonstrated on HfO 2 films, the methodology can be extended to other polymorphic nanocrystalline systems with complex phase coexistence.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Interstitial solute segregation at triple junctions: Implications for nanomaterials and a case study of hydrogen in palladium

At very fine grain sizes, grain boundary segregation can deviate from conventional behavior due to triple junction effects. While this issue has been addressed in prior work for substitutional alloys, here we develop a framework that accounts for interstitial sites in the grains, grain boundaries, and triple junctions of model Pd(H) polycrystals. This approach allows computation of interstitial segregation spectra separately at both defect types, which permits an understanding of segregation at all grain sizes via a size-scaling spectral isotherm. Here, the size dependencies of dilute Pd(H) are found to be influenced not only by the triple junction content, but also by grain size–dependent lattice strains; the latter effect is evidenced by size dependencies of individual grain boundary and junction subspectra. The framework proposed here is applicable to interstitial alloys in general and may serve as a basis for interfacial engineering in interstitial nanocrystalline alloys. As an example, we show that using the dilute limit isotherm, hydrogen density can triple in nanocrystalline vis-à-vis microcrystalline Pd due to hydrogen adsorption at intergranular defect sites.

Alloys↗

DOE OSTI2026

Self-Cooling Multiferroic Magnetic Devices

Increasing switching frequency reduces magnetic volume, but conventional ferrites, used from tens to hundreds of kilohertz, cannot sustain the temperature and frequency ranges demanded by current and emerging wide bandgap and ultrawide bandgap devices. Here, this work presents a novel magnetic material architecture combining nanocrystalline magnetic material and multiferroic layers for megahertz power conversion. The high saturation flux density of nanocrystalline alloys supports miniaturization but is traditionally constrained by excessive losses above 10 kHz. A revolutionary multiferroic material with solid-state cooling via caloric materials is defined that will enable the next generation of magnetic devices for wide-bandgap-integrated designs. This letter highlights the fundamental physics behind this capability alongside early development of a finite element analysis for the multiferroic-based magnetic device using ANSYS, showing that the core achieves more uniform thermal distribution and reduces peak temperature by 9 ° C compared to conventional ferrites.

Soft magnetic materials↗

DOE OSTI2021

Electronic Structure and Spin Correlations in Novel Magnetic Structures

The research has advanced understanding of the interrelation between the crystal structure and magnetism in several materials which are or can be of interest for the development of improved, specialized or more cost-effective permanent magnets, as well as in selected materials for biomedical and catalytic applications. Fundamental aspects of ferromagnetism were investigated for Mn-Ge, Co-V and Co-Ge nanoclusters and for melt-spun Co-Sn alloys. New solution-chemistry synthesis methods were designed and tested for Fe-Pt, Fe3C and Fe3O4 nanoparticles. Off-stoichiometric Laves phases in the Fe-Si-Zr, Fe-Nb and Fe-Ta systems, as well as Fe5(Si,Ge)B2 compounds were assessed as new rare-earth-free permanent magnet materials; all except the Fe-Si-Zr Laves phases were found to be promising enough to merit a further exploration. A new method for manufacturing rare-earth-free magnets based on the MnBi compound was developed; by purposely avoiding oxidation-sensitive fine single-crystalline powders, the new method yields magnets with a 50% larger energy storage capacity. Studies of rare-earth-lean permanent-magnet materials (lean compared to the currently predominant Nd-Fe-B materials) were focused on the tetragonal compound of the ThMn12 structure type and included both discovery and characterization of new formulations and exploration of new fabrication/processing techniques. Among the most significant achievements were successful preparation of a vanadium-lean SmFe11V compound, the first observation of thermomechanically induced texture in nanocrystalline Sm(Fe,V)12 alloys, and a breakthrough reduction-diffusion synthesis of Sm1-xZrx(Fe0.8Co0.2)11.2Ti0.8 single-crystal particles with a coercivity as high as 12.6 kOe. Several experiments aimed at improvement of the Nd-Fe-B magnet have also been undertaken including a five-fold increase of the coercivity through a grain-boundary diffusion treatment of a Nd10Fe84B6 nanocrystalline alloy.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Effect of Processing on Precipitation Kinetics in Nano Polycrystalline 7075 Aluminum Alloy

Fairmount Technologies (FT) seeks to optimize the thermomechanical processing of Aluminum Alloy 7075. The target yield strength is 20% higher than commercially available 7075-T6 temper sheet which will enable structural light weighting by a similar magnitude and reduce the carbon footprint of the transportation sector. To reduce processing cost and make this commercially viable, it is important to understand physical mechanisms driving microstructural changes. A mesoscale phase-field model seeded with experimentally measured microstructures and assessed thermodynamic and kinetic properties will be developed and exercised using HPC at PNNL. It will account for the effect of deformation, temperature, and chemistry on precipitation kinetics in nanocrystalline microstructures. Our objective is to understand this “stress-aging” coupling by performing parametric simulations with mesoscale models for a better understanding of GP zone and η' formation in nanocrystalline 7075 Al. This will help FT optimize processing schedules to achieve desired microstructures that increase both strength and ductility.

36 MATERIALS SCIENCE↗

DOE OSTI2025

High Energy Density Physics of Inertial Confinement Fusion Ablator Materials (Final Technical Report)

The goal of this project was to conduct dynamic compression experiments and predictive simulations to reveal the fundamental high-energy-density (HED) physics of amorphous carbon. These results are essential for assessing amorphous carbon as a potential ablator material for next generation of inertial confinement fusion (ICF) capsules. We made significant progress in exploring the HED properties of amorphous carbon through experiments at Omega EP Laser and the European XFEL, in addition to billion-atom, quantum-accurate molecular dynamics (MD) simulations. Through our joint experimental and simulation program, we mapped the phase diagram of amorphous carbon, uncovering its range of metastability and identifying phase transitions to diamond and liquid carbon along the Hugoniot and at higher pressures using double shock compression pathways. Our findings indicate that amorphous carbon melts at significantly lower shock pressures than high-density carbon (diamond). However, nanocrystalline diamond nucleates across a broad range of pressures and temperatures. This emergence of the nanocrystalline microstructure during compression can negatively impact the planarity of the shock front and potentially trigger ablator/fuel mixing during Inertial Fusion Energy (IFE) applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Microstructure, Texture, and Strength Development during High-Pressure Torsion of CrMnFeCoNi High-Entropy Alloy

The equiatomic face-centered cubic high-entropy alloy CrMnFeCoNi was severely deformed at room and liquid nitrogen temperature by high-pressure torsion up to shear strains of about 170. Its microstructure was analyzed by X-ray line profile analysis and transmission electron microscopy and its texture by X-ray microdiffraction. Microhardness measurements, after severe plastic deformation, were done at room temperature. It is shown that at a shear strain of about 20, a steady state grain size of 24 nm, and a dislocation density of the order of 1016 m−2 is reached. The dislocations are mainly screw-type with low dipole character. Mechanical twinning at room temperature is replaced by a martensitic phase transformation at 77 K. The texture developed at room temperature is typical for sheared face-centered cubic nanocrystalline metals, but it is extremely weak and becomes almost random after high-pressure torsion at 77 K. The strength of the nanocrystalline material produced by high-pressure torsion at 77 K is lower than that produced at room temperature. The results are discussed in terms of different mechanisms of deformation, including dislocation generation and propagation, twinning, grain boundary sliding, and phase transformation.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation

Grain boundary solute segregation is becoming increasingly common as a means of stabilizing nanocrystalline alloys. Thermodynamic models for grain boundary segregation have recently revealed the need for spectral information, i.e., the full distribution of environments available at the grain boundary during segregation, in order to capture the essential physics of the problem for complex systems like nanocrystalline materials. However, there has been only one proposed method of extending spectral segregation models beyond the dilute limit, and it is based on simple, fitted parameters that are not atomistically informed. In this work, we present a physically motived atomistic method to measure the full distribution of solute-solute interaction energies at the grain boundaries in a polycrystalline environment. We then cast the results into a simple thermodynamic model, analyze the Al(Mg) system as a case study, and demonstrate strong agreement with physically rigorous hybrid Monte Carlo/molecular statics simulations. This approach provides a means of rapidly measuring key interactions for non-dilute grain boundary segregation for any system with an interatomic potential.

36 MATERIALS SCIENCE↗

NASA NTRS1999

Wide Temperature Magnetization Characteristics of Transverse Magnetically Annealed Amorphous Tapes for High Frequency Aerospace Magnetics

100 kHz magnetization properties of sample transverse magnetically annealed, cobalt-based amorphous and iron-based nanocrystalline tape wound magnetic cores are presented over the temperature range of -150 C to 150 C, at selected values of B(sub peak). Frequency resolved characteristics are given over the range of 50 kHz to 1 MHz, but at B(sub peak) = 0.1 T and 50 C only. Basic exciting winding current and induced voltage data were taken on bare toroidal cores, in a standard type measurement setup. A linear permeability model, which represents the core by a parallel L-R circuit, is used to interpret and present the magnetization characteristics and several figures of merit applicable to inductor materials are reviewed. The 100 kHz permeability thus derived decreases with increasing temperature for the Fe-based, nanocrystalline material, but increases roughly linearly with temperature for the two Co-based materials, as long as B(sub peak) is sufficiently low to avoid saturation effects. Due to the high permeabilities, rather low values of the 'quality factor' Q, from about 20 to below unity, were obtained over the frequency range of 50 kHz to 1 MHz (50 C, B(sub peak) = 0.1 T). Therefore these cores must be gapped in order to make up high Q or high current inductors. However, being rugged, low core loss materials with flat B-H loop characteristics, they may provide new solutions to specialty inductor applications.

Niedra, Janis M.↗

NASA NTRS2003

Investigation of the Surface Stress in SiC and Diamond Nanocrystals by In-situ High Pressure Powder Diffraction Technique

The real atomic structure of nanocrystals determines key properties of the materials. For such materials the serious experimental problem lies in obtaining sufficiently accurate measurements of the structural parameters of the crystals, since very small crystals constitute rather a two-phase than a uniform crystallographic phase system. As a result, elastic properties of nanograins may be expected to reflect a dual nature of their structure, with a corresponding set of different elastic property parameters. We studied those properties by in-situ high-pressure powder diffraction technique. For nanocrystalline, even one-phase materials such measurements are particularly difficult to make since determination of the lattice parameters of very small crystals presents a challenge due to inherent limitations of standard elaboration of powder diffractograms. In this investigation we used our methodology of the structural analysis, the 'apparent lattice parameter' (alp) concept. The methodology allowed us to avoid the traps (if applied to nanocrystals) of standard powder diffraction evaluation techniques. The experiments were performed for nanocrystalline Sic and GaN powders using synchrotron sources. We applied both hydrostatic and isostatic pressures in the range of up to 40 GPa. Elastic properties of the samples were examined based on the measurements of a change of the lattice parameters with pressure. The results show a dual nature of the mechanical properties (compressibilities) of the materials, indicating a complex, core-shell structure of the grains.

Palosz, B.↗

NASA NTRS2004

Advanced Power Electronics Components

This paper will give a description and status of the Advanced Power Electronics Materials and Components Technology program being conducted by the NASA Glenn Research Center for future aerospace power applications. The focus of this research program is on the following: 1) New and/or significantly improved dielectric materials for the development of power capacitors with increased volumetric efficiency, energy density, and operating temperature. Materials being investigated include nanocrystalline and composite ceramic dielectrics and diamond-like carbon films; 2) New and/or significantly improved high frequency, high temperature, low loss soft magnetic materials for the development of transformers/inductors with increased power/energy density, electrical efficiency, and operating temperature. Materials being investigated include nanocrystalline and nanocomposite soft magnetic materials; 3) Packaged high temperature, high power density, high voltage, and low loss SiC diodes and switches. Development of high quality 4H- and 6H- SiC atomically smooth substrates to significantly improve device performance is a major emphasis of the SiC materials program; 4) Demonstration of high temperature (> 200 C) circuits using the components developed above.

Schwarze, Gene E.↗

NASA NTRS2005

Thermal Characterization of Fe3O4 Nanoparticles Formed from Poorly Crystalline Siderite

Increasing interest in environmental geochemistry has led to the recognition that crystals with sizes in the nanometer range (e.g., colloids and nanoscale precipitates) and poorly crystalline compounds (e.g., ferrihydrites) may comprise the majority of reactive mineral surface area near the Earth s surface. When the diameters of individual particles are in the range of 100 nm or less, the surface energy contribution to the free energy modifies phase stability. This results in stabilization of polymorphs not normally encountered in the macrocrystal domain. These phases potentially have very different surface-site geometries, adsorptive properties, and growth mechanisms, and exhibit size-dependent kinetic behavior. Thus nanophases dramatically modify the physical and chemical properties of soils and sediments. In a more general sense, the characteristics of nanocrystals are of intense technological interest because small particle size confers novel chemical, optical, and electronic properties. Thus, nanocrystalline materials are finding applications as catalytic substrates, gas phase separation materials, and even more importantly in the field of medicine. This is an opportune time for mineral physicists working on nanocrystalline materials to develop collaborative efforts with materials scientists, chemists, and others working on nanophase materials of technological interest (e.g., for magnetic memories). Our objective in this study was to synthesize submicron (<200 nm) magnetite and to study their thermal and particle size properties.

Lauer, H. V., Jr.↗

NASA NTRS2003

Synthesis and Characterization of Chalcopyrite (CuInS2 and CuhInSe2) Colloidal Nanoparticles for Optoelectronic Applications via Low-Temperature Pyrolysis of Single-Source Precursors

Nanocrystalline (or quantum dot) materials hold potential as components of next-generation photovoltaic (PV) devices. The inclusion of quantum dots in PV devices has been proposed as a means to improve the efficiency of photon conversion (quantum dot solar cell), enable low-cost deposition of thin-films, provide sites for exciton dissociation, and pathways for electron transport. Quantum dots are also expected to be more resistant to degradation from electron, proton, and alpha particle radiation than the corresponding bulk material, a requirement for use in space solar ~sells. Chalcopyrite nanocrystals can be produced by low-temperature thermal decomposition of single-source precursors such as (PR3)2CuIn(ER')4 (R = Ph, R' = Et, E = S; R = R' = Ph, E = Se). Single-source precursors are molecules which contain all the necessary elements for synthesis of a desired material. Thermal decomposition of the precursor results in the formation of material with the correct stoichiometry as a nanocrystalline powder or a thin film, often at significantly lower temperatures than those typically employed for thin-film deposition by multi-source evaporation techniques, typically less than 500 C. We show that CuInSz and CuInSe2 nanocrystals can be synthesized from the precursors at temperatures as low as 250 C. The nanocrystals are characterized by optical spectroscopy, X-ray diffraction, and electron microscopy.

Castro, S. L.↗