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A new iterative solver is proposed to efficiently calculate the ground state electronic structure in density functional theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to converge by standard solvers, in particular metallic systems. Here, the effectiveness of the proposed algorithm is demonstrated on various applications.
Contact resistance has been used to characterize the processes of physical contact in metallic systems with ultra clean surfaces. The contact resistance versus load curves of iron and two cobalt alloys were used to demonstrate the existence of surface work hardening and interfacial creep during contact as well as the fracture characteristics of an interfacial junction as the load is removed. The presence of an adsorbed film of hydrogen or hydrogen ions on iron completely changes the contact process. A comparison of the contact resistance versus load data for ultra pure iron, an iron-cobalt alloy and a cobalt molybdenum-chromium was used to illustrate the effect of substrate mechanical properties on static adhesion and the ability to convert these data for the estimation of the dynamic coefficient of friction under the particular experimental conditions.
Contact resistance has been used to characterize the processes of physical contact in metallic systems with ultraclean surfaces. The contact resistance versus load curves of iron and two cobalt alloys were used to demonstrate the existence of surface work hardening and interfacial creep during contact as well as the fracture characteristics of an interfacial junction as the load is removed. The presence of an adsorbed film of hydrogen or hydrogen ions on iron completely changes the contact process. A comparison of the contact resistance versus load data for ultrapure iron, and iron-cobalt alloy, and a cobalt molybdenum-chromium was used to illustrate the effect of substrate mechanical properties on static adhesion and the ability to convert these data for the estimation of the dynamic coefficient of friction under the particular experimental conditions.
CO oxidation is of importance both for inorganic and living systems. Transition and precious metals supported on various materials can oxidize CO to CO 2 . Among them, few systems, such as Au/TiO 2 , can perform CO oxidation at temperatures as low as -70 °C. Living (an)aerobic organisms perform CO oxidation with nitrate using complex enzymes under ambient temperatures representing an essential pathway for life, which enables respiration in the absence of oxygen and leads to carbonate mineral formation. Herein, we report that CO can be oxidized to CO 2 by nitrate at -140 °C within an inorganic, nonmetallic zeolitic system. The transformation of NO x and CO species in zeolite as well as the origin of this unique activity is clarified using a joint spectroscopic and computational approach.
At temperatures higher than 341 K, vanadium dioxide (VO 2 ) is a strongly correlated metal with resistivity exceeding the Mott-Ioffe-Regel limit. Its electronic thermal conductivity is lower than that predicted by the Wiedemann-Franz (WF) law, and can be explained by nonquasiparticle transport where heat and charge currents follow separate diffusive modes. In contradiction, the Wiedemann-Franz law is a direct consequence of quasiparticle transport where charge carriers are elastically scattered. In this work, we enhance elastic electron scattering in VO 2 by introducing atomic disorder with ion irradiation. Furthermore, a gradual and eventually full recovery of the WF law is observed at high defect densities. This observation provides an example that connects hydrodynamic quasiparticle transport to nonquasiparticle transport in metallic systems.
Additive manufacturing (AM) comprises a group of transformative technologies that are likely to revolutionize manufacturing. In particular, laser-based metal AM techniques can not only fabricate parts with extreme complexity, but also provide innovative means for designing and processing new metallic systems. However, there are still several technical barriers that constrain metal AM. Overcoming these barriers requires a better understanding of the physics underlying the complex and dynamic laser–metal interaction at the heart of many AM processes. Furthermore, this article briefly describes the state of the art of in situ/operando synchrotron x-ray imaging and diffraction for studying metal AM, mostly the laser powder-bed fusion process. It highlights the immediate impact of operando synchrotron studies on the advancement of AM technologies, and presents future research challenges and opportunities.
This study demonstrates how the otherwise detrimental surface wetting and coarsening in a metallic system can be put to advantage through the inclusion of aligned fibers which accrue the excess liquid II phase while passing through the range of the miscibility gap and, some lower temperature, uniformly incorporate it into the solid I plus liquid II matrix. This is initially shown through the utilization of a hypermonotectic succinonitrile-glycerol mixture, a transparent organic system which exhibits solidification behavior in a manner analogous to metals. Results are compared with the analogue study and both are reviewed in terms of relevant wetting theory and surface area considerations.
Thermal management is critical to a number of technologies used in a microgravity environment and in Earth-based systems. Examples include electronic cooling, power generation systems, metal forming and extrusion, and HVAC (heating, venting, and air conditioning) systems. One technique that can deliver the large heat fluxes required for many of these technologies is two-phase heat transfer. This type of heat transfer is seen in the boiling or evaporation of a liquid and in the condensation of a vapor. Such processes provide very large heat fluxes with small temperature differences. Our research program is directed toward the development of a new, two-phase heat transfer cell for use in a microgravity environment. In this paper, we consider the main technology used in this cell, a novel technique for the atomization of a liquid called vibration-induced droplet atomization. In this process, a small liquid droplet is placed on a thin metal diaphragm that is made to vibrate by an attached piezoelectric transducer. The vibration induces capillary waves on the free surface of the droplet that grow in amplitude and then begin to eject small secondary droplets from the wave crests. In some situations, this ejection process develops so rapidly that the entire droplet seems to burst into a small cloud of atomized droplets that move away from the diaphragm at speeds of up to 50 cm/s. By incorporating this process into a heat transfer cell, the active atomization and transport of the small liquid droplets could provide a large heat flux capability for the device. Experimental results are presented that document the behavior of the diaphragm and the droplet during the course of a typical bursting event. In addition, a simple mathematical model is presented that qualitatively reproduces all of the essential features we have seen in a burst event. From these two investigations, we have shown that delayed droplet bursting results when the system passes through a resonance condition. This occurs when the initial acceleration of the diaphragm is higher than the critical acceleration and the driving frequency is larger than the initial resonance frequency of the diaphragm-droplet system. We have incorporated this droplet atomization device into a design for a new heat transfer cell for use in a microgravity environment. The cell is essentially a cylindrical container with a hot surface on one end and a cold surface on the other. The vibrating diaphragm is mounted in the center of the cold surface. Heat transfer occurs through droplet evaporation and condensation on the hot and cold ends of the cell. A prototype of this heat transfer cell has been built and tested. It can operate continuously and provides a modest level of heat transfer, about 20 W/sq cm. Our work during the next few years will be to optimize the design of this cell to see if we can produce a device that has significantly better performance than conventional heat exchangers and heat pipes.
A literature survey and analysis of the material and process factors affecting the safety of metals in oxygen systems is presented. In addition, the practices of those who specify, build, or use oxygen systems relative to the previous is summarized. Alloys based on iron, copper, nickel, and aluminum were investigated representing the bulk of metals found in oxygen systems. Safety-related characteristics of other miscellaneous metals are summarized. It was found that factors affecting the safety of metals in oxygen systems exit in all phases of the evolutionary process, from smelting and mill techniques through end-production fabrication. The safety of a given metal in an oxygen system was determined to be influenced by the particular service requirement. The metal characteristics should favorably influence fulfillment of these requirements. Thus, no singular metal or alloy could be classified as safest for all types of oxygen service.
A study of medium-to-bright early-type galaxies in six bandpasses from 3500 A to 2.2 microns is presented in order to quantify their colors and color gradients and relate these to metallicity and properties of the underlying stellar population. The Stromgren filter system chosen makes it possible to introduce a new calibration to the Mg(2) system from the present narrow-band v - y indices. A comparison is presented of narrow-band colors centered on particular spectral features vs a color dominated by the mean temperature of the giant branch (i.e., J - K) to test the effects of light vs heavy element abundances on knowledge of the total system metallicity, Z, and the effects of reddening. A good correlation is found between v - y and Mg(2); it provides a connection between one light element metallicity indicator (v - y centers on the CN blend) and another, Mg. The color-magnitude relations for all five optical and near-IR colors are shown. The strongest correlation exists for the metallicity colors, v - y and J - K.
For systems that require complete metallic enclosures (e.g., containment buildings for nuclear reactors), it is impossible to access interior sensors and equipment using standard electromagnetic techniques. A viable way to communicate and supply power through metallic barriers is the use of elastic waves and ultrasonic transducers, introducing several design challenges that must be addressed. Specifically, the use of multiple communication channels on the same enclosure introduces an additional mechanism for signal crosstalk between channels: guided waves propagating in the barrier between channels. This work numerically and experimentally investigates a machined phononic crystal to block MHz Lamb wave propagation between ultrasonic communication channels, greatly reducing wave propagation and the resulting crosstalk voltage. Blind grooves are machined into one or both sides of a metallic barrier to introduce a periodic unit cell, greatly altering the guided wave dispersion in the barrier. Numerical simulations are used to determine a set of groove geometries for testing, and experiments were performed to characterize the wave-blocking performance of each design. The best-performing design was tested using piezoelectric transducers bonded to the barrier, showing a 14.4 dB reduction in crosstalk voltage. Overall, the proposed periodic grooving method is a promising technique for completely isolating ultrasonic power/data transfer systems operating in a narrow frequency range.
A flexible thin metal film thermal sensing system is provided. A self-metallized polymeric film has a polymeric film region and a metal surface disposed thereon. A layer of electrically-conductive metal is deposited directly onto the self-metallized polymeric film's metal surface. Coupled to at least one of the metal surface and the layer of electrically-conductive metal is a device/system for measuring an electrical characteristic associated therewith as an indication of temperature.
The rare earth–iron–transition metal systems are of increasing interest in the search for novel permanent magnet phases. This work reports on the solidification behavior, phase equilibria and stability range of solid phases in the ternary Ce-Fe-Ti system, focusing on the iron-rich region (> 65 at.% Fe) of the isothermal section at 1000 °C. Further, two ternary phases Ce 1.03 Fe 12-x Ti x (x = 0.87–1.02) with ThMn 12 structure type and Ce 3.06 Fe 27.6 Ti 1.4 with Nd 3 Fe 29 structure type were observed. Magnetic measurements of Ce 1.03 Fe 12-x Ti x and Ce 3.06 Fe 27.6 Ti 1.4 revealed ferromagnetic ordering with Curie temperatures of 550 K and 327 K, respectively.
The electrochemical nitrogen reduction reaction (NRR) has the potential to decarbonize industrial ammonia production. However, NRR has poor activity and selectivity versus the competing hydrogen evolution reaction for catalysts that adhere to scaling relations. Overcoming the limitations imposed by scaling relations requires more complex catalyst materials, however, evaluating materials beyond simple metal systems is a large combinatorial problem that requires an improved understanding of the electrocatalyst surface to rationally guide the discovery of superior catalysts. The study uses grand canonical density functional theory to uncover NRR trends on a large and disparate set of binary covalent alloys (BCA) with variable compositions and active-site geometries. The studied BCAs generally follow scaling relations, albeit with larger variance and several systems that significantly break scaling. BCAs with early- to mid-transition metals tend to lie near the volcano peak and activate the N 2 triple bond via a side-on binding configuration. Trends in the BCA space cannot be readily predicted using simple electronic descriptors, which is ascribed to the large geometric variability of the BCA surfaces. Furthermore, it is anticipated that these findings will provide a foundation for the rational design of superior NRR electrocatalysts with increasing material complexity.
The generalized Wigner crystal (GWC) is a novel quantum phase of matter driven by further-range interaction at fractional fillings of a lattice. The role of further-range interaction as the driver for the incompressible state is akin to the Wigner crystal. On the other hand, the significant role of commensurate filling is akin to the Mott insulator. Recent progress in simulator platforms presents unprecedented opportunities to investigate quantum melting in the strongly interacting regime through synergy between theory and experiments. However, the earlier theory literature presents diverging predictions. We study the quantum freezing of GWC through large-scale density matrix renormalization group simulations of a triangular lattice extended Hubbard model. We find a single first-order phase transition between the Fermi liquid and the √3×√3 GWC state. Furthermore, the GWC state shows long-range antiferromagnetic 120° Néel order. Our results present the simplest answers to the question of the quantum phase transition into the GWC phase and the properties of the GWC phase.
Systems design analysis of tubular thermoelectric module for two-loop liquid metal system
Introduction. Alloys such as aluminum, nickel-base, and austenitic stainless steels are susceptible to solidification cracking during welding and 3D printing. Compositional optimization is one method used to effectively mitigate solidification cracking of those alloy systems. With the surge in hypersonic and in-space propulsion activities, refractory metals (Nb, Mo, Ta, W, and Re) and their alloy derivatives are increasing in importance due to their extreme high melting point and retention of high-temperature strength; however, their chemistry was most typically optimized to promote ductility during mechanical operations such as drawing and forming. Welding of such alloys has been a challenge due to a number of issues including solidification cracking, atmospheric contamination (O, C, and N), as well as a shift in ductile-to-brittle transition to higher temperature following grain growth induced by welding. Compositional optimization of refractory alloys for solidification cracking resistance in particular is desirable as their usage increases with the advent of advanced manufacturing methods such as 3D printing. This work evaluates the effect of compositional variation in refractory metal systems on the solidification cracking susceptibility with the goals of optimizing existing alloys and joining process techniques, and formulating new alloys with increased solidification cracking resistance. Experimental Procedures. A python code was developed in a Jupyter notebook environment (Michael and Sowards, 2023) to facilitate the calculation of crack susceptibility index proposed by Kou (2015). Composition is entered as a single point, or as a 1-D or 2-D array. The notebook calls pycalphad (Otis and Liu, 2017 and Bocklund et al, 2020) to calculate the evolution of fraction solid as a function of temperature (under either Scheil or equilibrium assumptions) and then evaluates steepness of the fraction solid curve near the terminal stage of solidification to predict solidification cracking resistance. Open source thermodynamic databases available at online repositories are used (van de Walle). The process is setup in an automated fashion to generate plots that show variation in solidification cracking susceptibility according to composition on 1-D line plots or 2-D contour plots. The Jupyter notebook and crack susceptibility algorithm was also integrated with a widely used commercial CALPHAD code for validation and alloy exploration. Results and Discussion. The crack susceptibility model was first validated against a series of refractory alloy compositions evaluated in past work which utilized a specialized Varestraint test built inside a vacuum chamber environment (Lessman and Gold, 1971). The alloys tested in the Varestraint apparatus included T-111 (Ta-8W-2Hf), ASTAR-811C (Ta-8W-1Re-0.7Hf-0.025C), FS-85 (Nb-27Ta-10W-1Zr), T-222 (Ta-9.6W-2.4Hf-0.01C), Ta-10W, B-66 (Nb-5Mo-5V-1Zr), and SCb-291 (Nb-10W-10Ta). The initial test of the model showed a strong correlation with empirical Varestraint data, i.e., a Spearman rank correlation between model predictions and hot cracking measurements was observed to be greater than 0.8. Following the validation, a set of refractory metal binary mixtures was investigated to evaluate sensitivity of Nb, Mo, W, and Ta to C, N, and O content. A series of plots were produced that suggest ppmw ranges of C, N, and O where solidification cracking increases significantly and reaches a maximum. Also comparative ranking of each primary refractory metal to each interstitial was produced. For example C produces greater cracking response in Mo whereas O produces greater cracking response in Ta and Nb. Such compositional values have utility in setting limits on pickup of these interstitial elements during welding and printing rather than using a one-size-fits-all approach. Furthermore, the results have use in determining additive powder recycling requirements, which is especially pertinent for refractory metal powders due to their high cost compared to conventional alloys. Another application created thousands of hypothetical alloys within the nominal specified composition range of two widely used refractory alloys C103 (Nb-10Hf-1Ti) and TZM (Mo-0.5Ti-0.1Zr). The cracking index was calculated for the alloys and results were fed into machine learning regression techniques including Multiple Linear Regression, Ridge Regression, and Lasso Regression to determine relative potency each alloying element had on computed solidification cracking index. A series of linear equations were produced that relate composition of C103 and TZM to solidification cracking index. The crack susceptibility of C103 for example is described by an equation of the form: cracking index ~ O + 0.667*C + 0.635*N + 0.00037*Ta – 0.0008*Hf (in wt.%) From that equation, it is clear that O has strong propensity to induce solidification cracking. Interestingly, Hf is shown to reduce calculated cracking response. Finally, realizing the potential of this method to discover new refractory alloy formulations across the period table that have low solidification cracking sensitivity, the code was applied to new untested alloy systems including W-Zr-C, W-Ta-C, and others. Conclusions. In summary, an open source numerical method has been developed using Python code to calculate Kou’s crack susceptibility index. The method was applied to refractory metals which are inherently difficult to study from a weldability testing standpoint since inert shielding gas is not sufficient and welding is typically done in vacuum, especially in light of findings presented here where oxygen has profound influence on solidification cracking. This work revealed the effect of compositional variations on a series of refractory metals and showed the framework defined here will be useful in 1) the development of new alloys that have improved weldability and 3D printability, 2) placing compositional limits on existing alloys, and 3) ensuring adequate controls of manufacturing processes such as 3D printing where powder reuse is critical. Keywords. pycalphad; Python; refractory metals; solidification cracking. References. B. Bocklund et. al. (2020) http://doi.org/10.5281/zenodo.3630657. S. Kou. (2015) https://doi.org/10.1016/j.actamat.2015.01.034. G.G. Lessmann and R.E. Gold. Welding Journal, issue 1, pp. 1-s – 8-s (1971). F.N. Michael and J.W. Sowards. NASA/TM-20230002218 (2023). R. Otis and Z.-K. Liu. (2017) http://doi.org/10.5334/jors.140. A. Van de Wallle et. al. (2018) https://doi.org/10.1016/j.calphad.2018.04.003.
The chemisorption energy is an integral aspect of surface chemistry, central to numerous fields such as catalysis, corrosion, and nanotechnology. Electronic-structure-based methods such as the Newns-Anderson model are therefore of great importance in guiding the engineering of material surfaces with optimal properties. However, existing methods are inadequate for interpreting complex, multi-metallic systems. Herein, we introduce a physics-based chemisorption model for alloyed transition metal surfaces employing primarily metal d-band properties that accounts for perturbations in both the substrate and adsorbate electronic states upon interaction. Importantly, we show that adsorbate-induced changes in the adsorption site interact with its chemical environment leading to a second-order response in chemisorption energy with the d-filling of the neighboring atoms. We demonstrate the robustness of the model on a wide range of transition metal alloys with O, N, CH, and Li adsorbates yielding a mean absolute error of 0.13 eV versus density functional theory reference chemisorption energies.