Metals Coprecipitation with Barite: Nano-XRF Observation of Enhanced Strontium Incorporation
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99 GENERAL AND MISCELLANEOUS↗
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K 2 CoS 2 : A two-dimensional in-plane antiferromagnetic insulator
Recent discovery of two-dimensional (2D) magnetic materials has brought magnetism to the flatland and opened up exciting opportunities for the exploration of fundamental physics as well as novel device applications. Here, we predict a thermodynamically stable 2D magnetic material, ${\mathrm{K}}_{2}{\mathrm{CoS}}_{2}$, which retains its in-plane bulk antiferromagnetic (AFM) order down to the monolayer and bilayer limits. Magnetic moments $(2.5{{\mu}}_{B}/\mathrm{Co})$ are found to form a quasi-one-dimensional antiferromagnetically ordered chain of Co atoms. The nonmagnetic electronic spectrum of the monolayer film is found to host flatbands and van Hove singularities, which play a key role in stabilizing the magnetic ground state. Based on classical Monte Carlo simulations, we estimate the Neel temperature for the AFM monolayer to be ${\approx}15\mathrm{K}$. Our study demonstrates that ${\mathrm{K}}_{2}{\mathrm{CoS}}_{2}$ hosts a robust AFM state which persists from the monolayer limit to the bulk material.
2-dimensional systems↗
Observed volatilization behavior of silicon carbide in flowing hydrogen above 2000 K
In this work, the intrinsic compatibility of silicon carbide (SiC) and hydrogen (H 2 ) at high temperatures (2000-2473 K) and pressure near one atmosphere was evaluated through a combination of thermodynamic calculations and hot hydrogen exposure testing. Thermodynamic calculations predict the decomposition of SiC in a hydrogen environment to form free silicon (Si) and free carbon (C). Free Si is predicted to vaporize from the surface as a volatile species, while free C may interact with H 2 to form the hydrocarbons CH 4 (T < 2100 K) or C 2 H 2 (T > 2100 K). Coupons of high purity chemical vapor deposition (CVD) β-SiC were exposed to slowly flowing hydrogen at temperatures ranging between 2000 and 2473 K. SiC experienced active attack as the result of H 2 exposure, exhibiting linear weight loss kinetics and an Arrhenius dependence of weight loss on exposure temperature. The linear volatilization constant was experimentally evaluated to correspond with an activation energy of 370 ± 18 kJ/mol. Due to the dependence of observed corrosion rates on gas velocity, corrosion of SiC in flowing H 2 was determined to be governed by external mass transfer of volatile Si species through the boundary layer. Experimentally derived mass losses were in good agreement with mass losses predicted by a boundary layer limited gas diffusion model.
36 MATERIALS SCIENCE↗
Equilipy: a python package for calculating phase equilibria
The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.
97 MATHEMATICS AND COMPUTING↗
Quantifying the Known Unknown: Including Marine Sources of Greenhouse Gases in Climate Modeling
Researchers have recently estimated that Arctic submarine permafrost currently traps 60 billion tons of methane and contains 560 billion tons of organic carbon in seafloor sediments and soil, a giant pool of carbon with potentially large feedbacks on the climate system. Unlike terrestrial permafrost, the submarine permafrost system has remained a “known unknown” because of the difficulty in acquiring samples and measurements. Consequently, this potentially large carbon stock never yet considered in global climate models or policy discussions, represents a real wildcard in our understanding of Earth’s climate. This report summarizes our group’s effort at developing a numerical modeling framework designed to produce a first-of-its-kind estimate of Arctic methane gas releases from the marine sediments to the water column, and potentially to the atmosphere, where positive climate feedback may occur. Newly developed modeling capability supported by the Laboratory Directed Research and Development (LDRD) program at Sandia National Laboratories now gives us the ability to probabilistically map gas distribution and quantity in the seabed by using a hybrid approach of geospatial machine learning, and predictive numerical thermodynamic ensemble modeling. The novelty in this approach is its ability to produce maps of useful data in regions that are only sparsely sampled, a common challenge in the Arctic, and a major obstacle to progress in the past. By applying this model to the circum-Arctic continental shelves and integrating the flux of free gas from in situ methanogenesis and dissociating gas hydrates from the sediment column under climate forcing, we can provide the most reliable estimate of a spatially and temporally varying source term for greenhouse gas flux that can be used by global oceanographic circulation and Earth system models (such as DOE’s E3SM). The result will allow us to finally tackle the wildcard of the submarine permafrost carbon system, and better inform us about the severity of future national security threats that sustained climate change poses.
54 ENVIRONMENTAL SCIENCES↗
Solid-State Transformation of an Additive Manufactured Inconel 625 Alloy at 700 °C
Inconel 625, a nickel-based superalloy, has drawn much attention in the emerging field of additive manufacturing (AM) because of its excellent weldability and resistance to hot cracking. The extreme processing condition of AM often introduces enormous residual stress (hundreds of MPa to GPa) in the as-fabricated parts, which requires stress-relief heat treatment to remove or reduce the internal stresses. Typical residual stress heat treatment for AM Inconel 625, conducted at 800 °C or 870 °C, introduces a substantial precipitation of the δ phase, a deleterious intermetallic phase. In this work, we used synchrotron-based in situ scattering and diffraction methods and ex situ electron microscopy to investigate the solid-state transformation of an AM Inconel 625 at 700 °C. Our results show that while the δ phase still precipitates from the matrix at this temperature, its precipitation rate and size at a given time are both smaller when compared with their counterparts during typical heat treatment temperatures of 800 °C and 870 °C. A comparison with thermodynamic modeling predictions elucidates these experimental findings. Our work provides the rigorous microstructural kinetics data required to explore the feasibility of a promising lower-temperature stress-relief heat treatment for AM Inconel 625. The combined methodology is readily extendable to investigate the solid-state transformation of other AM alloys.
36 MATERIALS SCIENCE↗
An Overview of Nano Multilayers as Model Systems for Developing Nanoscale Microstructures
The microstructural transformations of binary nanometallic multilayers (NMMs) to equiaxed nanostructured materials were explored by characterizing a variety of nanoscale multilayer films. Four material systems of multilayer films, Hf-Ti, Ta-Hf, W-Cr, and Mo-Au, were synthesized by magnetron sputtering, heat treated at 1000 °C, and subsequently characterized by transmission electron microscopy. Binary systems were selected based on thermodynamic models predicting stable nanograin formation with similar global compositions around 20–30 at.%. All NMMs maintained nanocrystalline grain sizes after evolution into an equiaxed structure, where the systems with highly mobile incoherent interfaces or higher energy interfaces showed a more significant increase in grain size. Furthermore, varying segregation behaviors were observed, including grain boundary (GB) segregation, precipitation, and intermetallic formation depending on the material system selected. The pathway to tailored microstructures was found to be governed by key mechanisms and factors as determined by a film’s initial characteristics, including global and local composition, interface energy, layer structure, and material selection. This work presents a global evaluation of NMM systems and demonstrates their utility as foundation materials to promote tailored nanomaterials.
Appleget, Chelsea D.↗
Evaluation of insulation materials and composites for use in a nuclear radiation environment, phase 2
The nuclear heating of the propellant in all of the four baseline RNS configurations studied was much lower than that of the nuclear flight module configuration with the 5000-MW NERVA analyzed previously. Although the nuclear heating has been reduced, the effect of nuclear heating on the propellant as well as the effect of nuclear heating on internal structures such as antivortex baffles, screens, and sump components cannot be neglected. In addition, it was found that the present analytical precedures were not able to predict boundary layer initiation and breakoff points with the accuracy necessary to predict propellant thermodynamic nonequilibrium (stratification) and/or mixing.
Westerheide, D. E.↗
A quantum model for bending vibrations and thermodynamic properties of C3.
The investigation reported was conducted to clarify the thermodynamic properties of C3 by further developing the limit to the partition function suggested by Strauss and Thiele (1967). A quantum solution for the energy levels of a quadratically perturbed square well potential is presented and the consistency of this limit with observed energy levels is established. In the process a more complete physical picture of the bending C3 molecules emerges. The values of entropy deduced from various measurements of graphite pressure are compared with this limit, and the thermodynamic properties predicted for the limiting case are evaluated.
Hansen, C. F.↗
Dust in the solar nebula
The chemical and mineralogical features of the white, Ca-rich inclusions in Allende and other carbonaceous chondrites are strikingly similar to those predicted from thermodynamic models for the highest temperature condensates from the solar nebula. Many of the physical and chemical properties of the chondritic minerals may thus be quite like those of the dust in interstellar regions. The oxygen isotopic composition of meteoritic condensates suggests that they contain a component of interstellar dust that survived the birth of the solar system.
Grossman, L.↗
Comets, carbonaceous chondrites, and interstellar clouds: Condensation of carbon
Comets, carbonaceous chondrites, and interstellar clouds are discussed in relation to information on interstellar dust. The formation and presence of carbon in stars, comets, and meteorites is investigated. The existence of graphite in the interstellar medium, though it is predicted from thermodynamic calculations, is questioned and the form of carbon contained in comets is considered.
Field, G. B.↗
Vibrational disequilibrium in low pressure clouds
Steady state vibrational populations of SiO and CO in several dilute blackbody radiation fields have been calculated as a function of total pressure, kinetic temperature, and chemical composition of the gas. An approximate calculation for polyatomic molecules has also been carried out. Vibrational disequilibrium becomes increasingly significant as the total pressure and radiation density decrease. Many regions of postulated grain formation are found to be far out of thermal equilibrium before the onset of condensation. The use of classical nucleation theory and equilibrium thermodynamics to predict the onset of condensation and the composition of the solids or the molecular composition of the gas phase in such regions therefore is very questionable and needs to be examined for each case.
Nuth, J. A.↗
A corundum-rich inclusion in the Murchison carbonaceous chondrite
Although thermodynamic calculations predict corundum to be the first condensate from a cooling gas of solar composition, a corundum-hibonite inclusion, BB-5, has for the first time been found in the Murchison carbonaceous chondrite. Ion microprobe measurements of Mg isotopic compositions yield the result, unexpected in such an early condensate, that Mg-26 excesses are small despite large Al-27/Mg-24 ratios. The extreme temperature required to melt this inclusion makes a liquid origin unlikely, except by the hypervelocity impact of refractory bodies. Alternatively, B-5 is a direct gas-solid condensate, and its uniform Mg-26 enrichment must be a characteristic of the reservoir from which it condensed. Nebular heterogeneity in magnesium isotopic composition is the preferred explanation for the formation of such a reservoir.
Bar-Matthews, M.↗
Improved fabrication techniques for infrared bolometers
Ion implantation and sputter metallization are used to produce ohmic electrical contacts to Ge:Ga chips. The method is shown to give a high yield of small monolithic bolometers with very little low-frequency noise. It is noted that when one of the chips is used as the thermometric element of a composite bolometer it must be bonded to a dielectric substrate. The thermal resistance of the conventional epoxy bond is measured and found to be undesirably large. A procedure for soldering the chip to a metallized portion of the substrate in such a way as to reduce this resistance is outlined. An evaluation is made of the contribution of the metal film absorber to the heat capacity of a composite bolometer. It is found that the heat capacity of a NiCr absorber at 1.3 K can dominate the bolometer performance. A Bi absorber possesses significantly lower heat capacity. A low-temperature blackbody calibrator is built to measure the optical responsivity of bolometers. A composite bolometer system with a throughput of approximately 0.1 sr sq cm is constructed using the new techniques. The noise in this bolometer is white above 2.5 Hz and is slightly below the value predicted by thermodynamic equilibrium theory.
Lange, A. E.↗
An analysis of the high-latitude thermospheric wind pattern calculated by a thermospheric general circulation model. I - Momentum forcing
A diagnostic processor (DP) was developed for analysis of hydrodynamic and thermodynamic processes predicted by the NCAR thermospheric general circulation model (TGCM). The TGCM contains a history file on the projected wind, temperature and composition fields at each grid point for each hour of universal time. The DP assimilates the history file plus ion drag tensors and drift velocities, specific heats, coefficients of viscosity, and thermal conductivity and calculates the individual forcing terms for the momentum and energy equations for a given altitude. Sample momentum forcings were calculated for high latitudes in the presence of forcing by solar radiation and magnetospheric convection with a 60 kV cross-tail potential, i.e., conditions on Oct. 21, 1981. It was found that ion drag and pressure forces balance out at F region heights where ion drift velocities are small. The magnetic polar cap/auroral zone boundary featured the largest residual force or net acceleration. Diurnal oscillations were detected in the thermospheric convection, and geostrophic balance was dominant in the E layer.
Killeen, T. L.↗
Characterization of NTD germanium and ion-implanted Si bolometers at 0.3K and 0.1K
Bolometer elements were built and tested using NTD germanium and ion-implanted Si thermometer elements. The thermal links were made using aluminum wires and NbC(x)N(y) coated carbon fibers. The temperature dependence of the detector resistance, lead thermal conductivity, and heat capacity were measured. The dependence of the detector resistance on applied electric field was also measured. This, combined with the current-voltage curve for the detector, allowed the calculation of the detector responsivity. Known amounts of energy were deposited into the detector by allowing X-rays from the decay of Fe-55 to be thermalized in the detector. In the best-measured case, the predicted pulse height/measured height was 1.04 + or - .05. The noise at frequencies above 25 Hz in the NTD Ge was near that predicted by thermodynamics. The noise below 25 Hz has a 1/f character and may be in the carbon fiber/bolometer junction. The implanted detectors show some 1/f noise which depends on the total thermometer volume. Comparison between noise measurements and theory will be presented.
Moseley, H.↗
Hot corrosion of ceramic engine materials
A number of commercially available SiC and Si3N4 materials were exposed to 1000 C in a high velocity, pressurized burner rig as a simulation of a turbine engine environment. Sodium impurities added to the burner flame resulted in molten Na2SO4 deposition, attack of the SiC and Si4N4 and formation of substantial Na2O-x(SiO2) corrosion product. Room temperature strength of the materials decreased. This was a result of the formation of corrosion pits in SiC, and grain boundary dissolution and pitting in Si3N4. Corrosion regimes for such Si-based ceramics have been predicted using thermodynamics and verified in rig tests of SiO2 coupons. Protective mullite coatings are being investigated as a solution to the corrosion problem for SiC and Si3N4. Limited corrosion occurred to cordierite (Mg2Al4Si5O18) but some cracking of the substrate occurred.
Fox, Dennis S.↗
Use of SAR imagery and other remotely-sensed data in deriving ice information during a severe ice event on the Grand Banks (Newfoundland)
Image data from synthetic aperture radar (SAR) are used to observe an ice compaction event off the East Coast of Newfoundland in spring, 1987. The information developed from sequential SAR observations is shown to do a remarkably effective job of describing the ice conditions; the difficult variable is the ice thickness which is found to be surprisingly large (2 to 4 times the thickness predictable from thermodynamic growth alone). It may be possible to model the ice thickness using SAR-derived ice motion.
Carsey, F. D.↗