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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Iron-based amorphous alloys and methods of synthesizing iron-based amorphous alloys

A method according to one embodiment includes combining an amorphous iron-based alloy and at least one metal selected from a group consisting of molybdenum, chromium, tungsten, boron, gadolinium, nickel phosphorous, yttrium, and alloys thereof to form a mixture, wherein the at least one metal is present in the mixture from about 5 atomic percent (at %) to about 55 at %; and ball milling the mixture at least until an amorphous alloy of the iron-based alloy and the at least one metal is formed. Several amorphous iron-based metal alloys are also presented, including corrosion-resistant amorphous iron-based metal alloys and radiation-shielding amorphous iron-based metal alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Kinetics of liquid-mediated crystallization of amorphous Ge from multi-frame dynamic transmission electron microscopy

The kinetics of laser-induced, liquid-mediated crystallization of amorphous Ge thin films were studied using multi-frame dynamic transmission electron microscopy (DTEM), a nanosecond-scale photo-emission transmission electron microscopy technique. In these experiments, high temperature gradients are established in thin amorphous Ge films with a 12-ns laser pulse with a Gaussian spatial profile. The hottest region at the center of the laser spot crystallizes in ~100 ns and becomes nano-crystalline. Over the next several hundred nanoseconds crystallization continues radially outward from the nano-crystalline region forming elongated grains, some many microns long. The growth rate during the formation of these radial grains is measured with time-resolved imaging experiments. Crystal growth rates exceed 10 m/s, which are consistent with crystallization mediated by a very thin, undercooled transient liquid layer, rather than a purely solid-state transformation mechanism. The kinetics of this growth mode have been studied in detail under steady-state conditions, but here we provide a detailed study of liquid-mediated growth in high temperature gradients. Unexpectedly, the propagation rate of the crystallization front was observed to remain constant during this growth mode even when passing through large local temperature gradients, in stark contrast to other similar studies that suggested the growth rate changed dramatically. As a result, the high throughput of multi-frame DTEM provides gives a more complete picture of the role of temperature and temperature gradient on laser crystallization than previous DTEM experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanopore facilitated monohydrocalcitic amorphous calcium carbonate precipitation

Predicting the precipitation of solids is important in both natural systems and subsurface energy applications. The factors controlling reaction mechanisms, phase selection and conversion between phases are particularly important. In this contribution the precipitation and growth of an amorphous calcium carbonate species from flowing aqueous solution in a nanoporous controlled pore glass is followed in situ with differential X-ray pair distribution function analysis. It is discovered that the local atomic structure of this phase indicates monohydrocalcite-like pair–pair correlations, yet is functionally amorphous because it lacks long-range structure. The unexpected occurrence of synthetic proto-monohydrocalcite amorphous calcium carbonate, precipitated from a solution undersaturated with respect to published solubilities, suggests that nanopore confinement facilitates formation of an amorphous phase at the expense of more favorable crystalline ones. Finally, this result illustrates that confinement and interface effects are physical factors exerting control on mineral nucleation behavior in natural and geological systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Two-current model of the composition dependence of resistivity in amorphous (Fe100-xCox)(89-y)Zr7B4Cuy alloys using a rigid-band assumption

Composition dependence of resistivity is studied in amorphous (Fe100-xCox)(89-y)Zr7B4Cuy (0 <= x <= 50, y = 0, 1) alloys. The two-current model proposed by Mott for crystalline materials is extended to a disordered amorphous system where s-d scattering is dominant in electron conduction. A rigid-band assumption is made due to the small atomic number difference between Fe and Co. Band structures with a constant density of states (DOS), parabolic distributed DOS, and Gaussian distributed DOS were investigated to fit experimental data. The Gaussian distributed DOS was found to simulate the resistivity maximum and magnetic moment maximum in the Fe-rich region. The basic concepts presented here can potentially provide insight into the optimization of FeCo-based HITPERM alloys for applications at increased frequencies. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4765673]

Shen, S↗
DOE OSTI2013

Pressure-induced amorphous-to-amorphous reversible transformation in Pr{sub 75}Al{sub 25}

A pressure-induced amorphous-to-amorphous reversible transformation was revealed in Pr{sub 75}Al{sub 25} metallic glass (MG) using in situ high-pressure synchrotron x-ray diffraction technique. The transition began at about 21 GPa with a ∼ 5% volume collapse and ended at about 35 GPa. This transition is reversible with hysteresis. Based on the high-pressure behaviors of Ce-based metallic glasses and Pr metal here, we suggest that the pressure-induced polyamorphic transition in Pr{sub 75}Al{sub 25} MG stems from 4f-electron delocalization of Pr metal which leads to abrupt change in bond shortening. These results obtained here provide new insights into the underlying mechanism of the amorphous-to-amorphous phase transition in metallic glasses and will trigger more theoretical and experimental investigations for such transition.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Impacts of amorphous and crystalline cobalt ferrite layers on the giant magneto-impedance response of a soft ferromagnetic amorphous ribbon

A systematic study of the effect of depositing CoFe₂O₄ (CFO) films of various thicknesses (d = 0–600 nm) on the giant magneto-impedance (GMI) response of a soft ferromagnetic amorphous ribbon Co₆₅Fe₄Ni₂Si₁₅B₁₄ has been performed. The CFO films were grown on the amorphous ribbons by the pulsed laser deposition technique. X-ray diffraction and transmission electron microscopy revealed a structural variation of the CFO film from amorphous to polycrystalline as the thickness of the CFO film exceeded a critical value of 300 nm. Atomic force microscopy evidenced the increase in surface roughness of the CFO film as the thickness of the CFO film was increased. These changes in the crystallinity and morphology of the CFO film were found to have a distinct impact on the GMI response of the ribbon. Relative to the bare ribbon, coating of amorphous CFO films significantly enhanced the GMI response of the ribbon, while polycrystalline CFO films decreased it considerably. The maximum GMI response was achieved near the onset of the structural transition of the CFO film. These findings are of practical importance in developing high-sensitivity magnetic sensors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Single atom catalysts on amorphous supports: A quenched disorder perspective

Phenomenological models that invoke catalyst sites with different adsorption constants and rate constants are well-established, but computational and experimental methods are just beginning to provide atomically resolved details about amorphous surfaces and their active sites. This letter develops a statistical transformation from the quenched disorder distribution of site structures to the distribution of activation energies for sites on amorphous supports. We show that the overall kinetics are highly sensitive to the precise nature of the low energy tail in the activation energy distribution. Our analysis motivates further development of systematic methods to identify and understand the most reactive members of the active site distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

On coarse projective integration for atomic deposition in amorphous systems

Direct molecular dynamics simulation of atomic deposition under realistic conditions is notoriously challenging because of the wide range of time scales that must be captured. Numerous simulation approaches have been proposed to address the problem, often requiring a compromise between model fidelity, algorithmic complexity, and computational efficiency. Coarse projective integration, an example application of the “equation-free” framework, offers an attractive balance between these constraints. Here, periodically applied, short atomistic simulations are employed to compute time derivatives of slowly evolving coarse variables that are then used to numerically integrate differential equations over relatively large time intervals. A key obstacle to the application of this technique in realistic settings is the “lifting” operation in which a valid atomistic configuration is recreated from knowledge of the coarse variables. Using Ge deposition on amorphous SiO{sub 2} substrates as an example application, we present a scheme for lifting realistic atomistic configurations comprised of collections of Ge islands on amorphous SiO{sub 2} using only a few measures of the island size distribution. The approach is shown to provide accurate initial configurations to restart molecular dynamics simulations at arbitrary points in time, enabling the application of coarse projective integration for this morphologically complex system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Amorphous MoS 3 Infiltrated with Carbon Nanotubes as an Advanced Anode Material of Sodium-Ion Batteries with Large Gravimetric, Areal, and Volumetric Capacities

The search for earth-abundant and high-performance electrode materials for sodium-ion batteries represents an important challenge to current battery research. 2D transition metal dichalcogenides, particularly MoS2, have attracted increasing attention recently, but few of them so far have been able to meet expectations. In this study, it is demonstrated that another phase of molybdenum sulfide—amorphous chain-like MoS3—can be a better choice as the anode material of sodium-ion batteries. Highly compact MoS3 particles infiltrated with carbon nanotubes are prepared via the facile acid precipitation method in ethylene glycol. Compared to crystalline MoS2, the resultant amorphous MoS3 not only exhibits impressive gravimetric performance—featuring excellent specific capacity (≈615 mA h g-1), rate capability (235 mA h g-1 at 20 A g-1), and cycling stability but also shows exceptional volumetric capacity of ≈1000 mA h cm-3 and an areal capacity of >6.0 mA h cm-2 at very high areal loadings of active materials (up to 12 mg cm-2). The experimental results are supported by density functional theory simulations showing that the 1D chains of MoS3 can facilitate the adsorption and diffusion of Na+ ions. At last, it is demonstrated that the MoS3 anode can be paired with an Na3V2(PO4)3 cathode to afford full cells with great capacity and cycling performance.

Ye, Hualin↗
DOE OSTI2019

Bergman-type medium range order in amorphous Zr77Rh23 alloy studied by ab initio molecular dynamics simulations

In recent years, some arguments about the existence of medium-range order (MRO) in the Zr-Rh system have been put forward. However, research on the structural features of the Zr-Rh binary alloy at the atomic level is still lacking. This study uses ab initio molecular dynamics simulations to systematically study the local structures of Zr77Rh23 from the liquid to the glassy states. Pair correlation function (PCF), coordination number (CN), Honeycutt–Anderson(HA) index, bond-angle distribution functions, and the Voronoi tessellation method are used to reveal a clear icosahedral-like configuration in the amorphous Zr77Rh23 alloy. It is noteworthy that the splitting in the second peak of the partial PDF implies the existence of a medium range order (MRO) in the Zr77Rh23 system. We obtain the local order in three-dimensional atomic density distributions by using a new atomistic cluster alignment (ACA) method. Interestingly, a Bergman-type MRO is observed in the glassy Zr77Rh23. Furthermore, the spatial distribution and connections of icosahedral-like clusters are shown to further demonstrate the MRO network. Our findings shed light on the nature of atomic local structures of amorphous Zr77Rh23 alloy and have important implications to understanding the formation of various MROs in metallic glasses.

Guo, Y. R.↗
DOE OSTI2021

Temperature dependence of irradiation-induced nanocrystallization in amorphous silicon carbide

Ion irradiation induced nucleation and growth in amorphous SiC at elevated temperatures are investigated in this study. Both as-deposited amorphous and Kr ion irradiation-amorphized SiC films are used for the investigation. Similar behavior of particle precipitation in the two types of the films is observed. It is found that the threshold temperature for nucleation is between 550 and 700 K, which is considerably higher than the critical temperature for full amorphization in SiC irradiated with Kr ions. There is a temperature regime up to at least 900 K, where the growth rates are only weakly dependent of the irradiation temperature. This temperature regime is potentially useful to tailor the size and density of nanocrystalline SiC precipitates by optimizing the ion irradiation conditions.

Ion irradiation, Nucleation and Growth, Silicon Ca↗
DOE OSTI2015

Chemical and phase evolution of amorphous molybdenum sulfide catalysts for electrochemical hydrogen production [Chemical and phase evolution of amorphous molybdenum sulfide catalysts for electrochemical hydrogen production directly observed using environmental transmission electron microscopy]

Amorphous MoS x is a highly active, earth-abundant catalyst for the electrochemical hydrogen evolution reaction. Previous studies have revealed that this material initially has a composition of MoS 3 , but after electrochemical activation, the surface is reduced to form an active phase resembling MoS 2 in composition and chemical state. However, structural changes in the Mo Sx catalyst and the mechanism of the activation process remain poorly understood. In this study, we employ transmission electron microscopy (TEM) to image amorphous MoS x catalysts activated under two hydrogen-rich conditions: ex situ in an electrochemical cell and in situ in an environmental TEM. For the first time, we directly observe the formation of crystalline domains in the MoS x catalyst after both activation procedures as well as spatially localized changes in the chemical state detected via electron energy loss spectroscopy. Using density functional theory calculations, we investigate the mechanisms for this phase transformation and find that the presence of hydrogen is critical for enabling the restructuring process. Our results suggest that the surface of the amorphous MoS x catalyst is dynamic: while the initial catalyst activation forms the primary active surface of amorphous MoS 2 , continued transformation to the crystalline phase during electrochemical operation could contribute to catalyst deactivation. Finally, these results have important implications for the application of this highly active electrocatalyst for sustainable H 2 generation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structure and band gap determination of irradiation-induced amorphous nano-channels in LiNbO{sub 3}

The irradiation of lithium niobate with swift heavy ions results in the creation of amorphous nano-sized channels along the incident ion path. These nano-channels are on the order of a hundred microns in length and could be useful for photonic applications. However, there are two major challenges in these nano-channels characterization: (i) it is difficult to investigate the structural characteristics of these nano-channels due to their very long length and (ii) the analytical electron microscopic analysis of individual ion track is complicated due to electron beam sensitive nature of lithium niobate. Here, we report the first high resolution microscopic characterization of these amorphous nano-channels, widely known as ion-tracks, by direct imaging them at different depths in the material, and subsequently correlating the key characteristics with electronic energy loss of ions. Energetic Kr ions ({sup 84}Kr{sup 22} with 1.98 GeV energy) are used to irradiate single crystal lithium niobate with a fluence of 2 × 10{sup 10} ions/cm{sup 2}, which results in the formation of individual ion tracks with a penetration depth of ∼180 μm. Along the ion path, electron energy loss of the ions, which is responsible for creating the ion tracks, increases with depth under these conditions in LiNbO{sub 3}, resulting in increases in track diameter of a factor of ∼2 with depth. This diameter increase with electronic energy loss is consistent with predictions of the inelastic thermal spike model. We also show a new method to measure the band gap in individual ion track by using electron energy-loss spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Magnetic leverage effects in amorphous SmCo/CoAlZr heterostructures

Although magnetic heterostructures are the basis of many magnetic technologies, the mechanisms involved in magnetization reversals in such structures are not fully understood, especially in amorphous multilayers. Here, we report on the SmCo/CoAlZr system and exploit resonant magnetic x-ray scattering to probe the element specific magnetization reversals. When combined into a tri-layer structure, two different switching fields and reversal mechanisms are observed for the Sm and Co sub-lattices. We argue that the decoupling of the sub-lattices arises from the local distribution of atomic species within the amorphous matrix leading to a strong magnetic leverage effect and exchange pinning. The decoupling arises due to strong interactions between regions of high Co density which span the interface. The relatively sparse interactions between Sm and Co induce a localized pinning of the Co-rich areas, resulting in an exchange bias in minor loops and an enhanced coercivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗