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Passivation Properties and Formation Mechanism of Amorphous Halide Perovskite Thin Films
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Amorphous to Amorphous Form Transitions of Water Ice and Astrophysical Implications
We have combined Selected Area Electron Diffraction (SAED) and cryogenic techniques in an instrumental configuration that allows observing the structure of vapor deposited ice as it evolves during warmup. The ice is deposited in-situ inside an Hitachi H-500 H transmission electron microscope at a base pressure of 1-5 x 10(exp -7) torr on a thin amorphous carbon substrate at 15K or 86K and warmed up at a rate of 1-2 K/min. We find a progression of amorphous forms and well defined amorphous to amorphous transitions. Apart from the well known low-density form of ice, we confirm the presence of a high-density form and find a third amorphous form that coexists with cubic ice. We will report too on the amorphous to crystalline transition and the implications of these results for radical diffusion and gas retention observed in laboratory analog studies of interstellar and cometary ices.
Amorphous Phase Characterization Through X-Ray Diffraction Profile Modeling: Implications for Amorphous Phases in Gale Crater Rocks and Soils
The CheMin X-ray diffraction instrument on the Mars Science Laboratory rover has analyzed 18 rock and soil samples in Gale crater. Diffraction data allow for the identification of major crystalline phases based on the positions and intensities of well-defined peaks and also provides information regarding amorphous and poorly-ordered materials based on the shape and positions of broad scattering humps. The combination of diffraction data, elemental chemistry from APXS (Alpha Particle X-ray Spectrometer) and evolved gas analyses (EGA) from SAM (Sample Analysis at Mars) help constrain possible amorphous materials present in each sample (e.g., glass, opal, iron oxides, sulfates) but are model dependent. We present a novel method to characterize amorphous material in diffraction data and, through this approach, aim to characterize the phases collectively producing the amorphous profiles in CheMin diffraction data. This method may be applied to any diffraction data from samples containing X-ray amorphous materials, not just CheMin datasets, but we re-strict our discussion to Martian-relevant amorphous phases and diffraction data measured by CheMin or CheMin-like instruments.
Extremely hard amorphous-crystalline hybrid steel surface produced by deformation induced cementite amorphization
Amorphous and nanograined (NG) steels are two categories of strong steels. However, over the past decade, their application has been hindered by their limited plasticity, the addition of expensive alloying elements, and processing challenges associated with producing bulk materials. Here in this work, we report that the surface of a carburized Fe-Mn-Si martensitic steel with extremely low elemental alloying additions can be economically fabricated into an amorphous-nanocrystalline hybrid structure. Atom probe tomography and nanobeam diffraction of a hard turned steel surface together with molecular dynamics (MD) simulations reveal that the original cementite surface structure experiences a size-dependent amorphization and phase transformation during heavy plastic deformation. MD simulations further show that the martensite-cementite interface serves as a nucleation site for cementite amorphization, and that cementite can become disordered if further strained when the cementite particles are relatively small. These graded structures exhibit a surface hardness of ~16.2 GPa, which exceeds the value of ~8.8 GPa for the original nanocrystalline martensitic steel and most nanocrystalline steels reported before. Finally, this practical and cost-efficient approach for producing a hard surface with retained bulk ductility and toughness can provide expanded opportunities for producing an amorphous-crystalline hybrid structure in steels and other alloy systems.
Amorphization resistance of nanocrystalline 3C-SiC implanted with H2+ ions
Compared to single-crystal SiC, nanocrystalline SiC with high densities of stacking faults has been reported to be much more resistant to amorphization under self-ion and electron irradiations. This study examines H2+ ion irradiation-induced amorphization in nanocrystalline 3C-SiC with dense stacking faults using transmission electron microscopy. The results show that full amorphization at room temperature occurs at a comparable dose to that for its single-crystal SiC counterpart under the identical irradiation conditions. Both materials are amorphized as a result of local damage accumulation. The formation of the nucleation sites for amorphization is not appreciably affected by the presence of stacking faults and grain boundaries. The behavior may be attributed to the significant chemical effects that may completely immobilize the point defects in SiC at room temperature. The results suggest cautions be excised to use nanocrystalline SiC materials in high H irradiation environment at room temperature. Further studies of the H behavior at elevated temperatures are warranted.
Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface
Classical molecular dynamics (MD) simulations were performed to provide a conceptual understanding of the amorphous-crystalline interface for a candidate negative thermal expansion (NTE) material, ZrW 2 O 8 . Simulations of pressure-induced amorphization at 300 K indicate that an amorphous phase forms at pressures of 10 GPa and greater, and this phase persists when the pressure is subsequently decreased to 1 bar. However, the crystalline phase is recovered when the slightly distorted 5 GPa phase is relaxed to 1 bar. Simulations were also performed on a two-phase model consisting of the high-pressure amorphous phase in direct contact with the crystalline phase. Upon equilibration at 300 K and 1 bar, the crystalline phase remains unchanged beyond a thin layer of disrupted structure at the crystalline-amorphous interface. In conclusion, the differences in local atomic structure at the interface are quantified from the simulation trajectories.
Thermodynamic studies of studtite thermal decomposition pathways via amorphous intermediates UO 3 , U 2 O 7 , and UO 4
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Temperature-induced amorphization in CaCO 3 at high pressure and implications for recycled CaCO 3 in subduction zones
Calcium carbonate (CaCO 3 ) significantly affects the properties of upper mantle and plays a key role in deep carbon recycling. However, its phase relations above 3 GPa and 1000 K are controversial. Here we report a reversible temperature-induced aragonite-amorphization transition in CaCO 3 at 3.9-7.5 GPa and temperature above 1000 K. Amorphous CaCO 3 shares a similar structure as liquid CaCO 3 but with much larger C-O and Ca-Ca bond lengths, indicating a lower density and a mechanism of lattice collapse for the temperature-induced amorphous phase. The less dense amorphous phase compared with the liquid provides an explanation for the observed CaCO 3 melting curve overturn at about 6 GPa. Amorphous CaCO 3 is stable at subduction zone conditions and could aid the recycling of carbon to the surface.
Pressure induced transformation and subsequent amorphization of monoclinic Nb2O5 and its effect on optical properties
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A Spectroscopic Study of Mars-analog Materials with Amorphous Sulfate and Chloride Phases: Implications for Detecting Amorphous Materials on the Martian Surface
The Chemistry and Mineralogy X-ray diffraction (XRD) instrument aboard the Curiosity rover consistently identifies amorphous material at Gale Crater, which is compositionally variable, but often includes elevated sulfur and iron, suggesting that amorphous ferric sulfate (AFS) may be present. Understanding how desiccating ferric sulfate brines affect the spectra of Martian material analogs is necessary for interpreting complex/realistic reaction assemblages. Visible and near-infrared reflectance (VNIR), mid-infrared attenuated total reflectance (MIR, FTIR-ATR), and Raman spectra, along with XRD data are presented for basaltic glass, hematite, gypsum, nontronite, and magnesite, each at three grain sizes (<25, 25–63, and 63–180 μm), mixed with ferric sulfate (+/–NaCl), deliquesced, then rapidly desiccated in 11% relative humidity or via vacuum. All desiccated products are partially or completely XRD amorphous; crystalline phases include starting materials and trace precipitates, leaving the bulk of the ferric sulfate in the amorphous fraction. Due to considerable spectral masking, AFS detectability is highly dependent on spectroscopic technique and minerals present. This has strong implications for remote and in situ observations of Martian samples that include an amorphous component. AFS is only identifiable in VNIR spectra for magnesite, nontronite, and gypsum samples; hematite and basaltic glass samples appear similar to pure materials. Sulfate features dominate Raman spectra for nontronite and basaltic glass samples; the analog material dominates Raman spectra of hematite and gypsum samples. MIR data are least affected by masking, but basaltic glass is almost undetectable in MIR spectra of those mixtures. NaCl produces similar FTIR-ATR and Raman features, regardless of analog material.
X-Ray Amorphous Phases in Terrestrial Analog Volcanic Sediments: Implications for Amorphous Phases in Gale Crater, Mars
X-ray diffraction (XRD) amorphous phases have been found as major components (approx.15-60 wt%) of all rock and soil samples measured by the CheMin XRD instrument in Gale Crater, Mars. The nature of these phases is not well understood and could be any combination of primary (e.g., glass) and secondary (e.g., allophane) phases. Amorphous phases form in abundance during surface weathering on Earth. Yet, these materials are poorly characterized, and it is not certain how properties like composition and structure change with formation environment. The presence of poorly crystalline phases can be inferred from XRD patterns by the appearance of a low angle rise (< or approx.10deg 2(theta)) or broad peaks in the background at low to moderate 2(theta) angles (amorphous humps). CheMin mineral abundances combined with bulk chemical composition measurements from the Alpha Particle X-ray Spectrometer (APXS) have been used to estimate the abundance and composition of the XRD amorphous materials in soil and rock samples on Mars. Here we apply a similar approach to a diverse suite of terrestrial samples - modern soils, glacial sediments, and paleosols - in order to determine how formation environment, climate, and diagenesis affect the abundance and composition of X-ray amorphous phases.
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.
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.
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.
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.
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.
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.