No Arabic abstract
High purity iron is obtained from vanadium-titanium magnetite (VTM) by one-step coal-based direct reduction-smelting process with coal as reductant and sodium carbonate (Na2CO3) as additives. Industrial experiments show that the process of treating molten iron with a large amount of Na2CO3 is effective in removing titanium from molten iron. However, the studies are rarely conducted in thermodynamic relationship between titanium and other components of molten iron, under the condition of a large amount of Na2CO3 additives. In this study, through the thermodynamic database software Factsage8.0, the effects of melting temperature, sodium content and oxygen content on the removal of titanium from molten iron are studied. The results of thermodynamic calculation show that the removal of titanium from molten iron needs to be under the condition of oxidation, and the temperature should be below the critical temperature of titanium removal (the highest temperature at which titanium can be removed). Relatively low temperature and high oxygen content contribute to the removal of titanium from molten iron. The high oxygen content is conducive to the simultaneous removal of titanium and phosphorus from molten iron. In addition, from a thermodynamic point of view, excessive sodium addition inhibits the removal of titanium from molten iron.
Environmental concerns are the chief drive for more innovative recycling techniques for end-of-life polymeric products. One attractive option is taking advantage of C and H content of polymeric waste in steelmaking industry. In this work, we examined the interaction of two high production polymers, i.e., polyurethane and polysulfide with molten iron using ab initio molecular dynamics simulation. We demonstrate that both polymers can be used as carburizers for molten iron. Additionally, we found that light weight H$_2$ and CH$_x$ molecules were released as by-products of the polymer-molten iron interaction. The outcomes of this study will have applications in the carburization of molten iron during ladle metallurgy and waste plastic injection in electric arc furnace.
Ultrafast acoustics measurements on liquid mercury have been performed at high pressure and temperature in diamond anvils cell using picosecond acoustic interferometry. We extract the density of mercury from adiabatic sound velocities using a numerical iterative procedure. The pressure and temperature dependence of the thermal expansion, the isothermal compressibilty, the isothermal bulk modulus and its pressure derivative are derived up to 7 GPa and 520 K. In the high pressure regime, the sound velocity values, at a given density, are shown to be only slightly dependent on the specific temperature and pressure conditions. The density dependence of sound velocity at low density is consistent with that observed with our data at high density in the metallic liquid state.
The complex structures and electronic properties of alkali metals and their alloys provide a natural laboratory for studying the interelectronic interactions of metals under compression. A recent theoretical study (J. Phys. Chem. Lett. 2019, 10, 3006) predicted an interesting pressure-induced decomposition-recombination behavior of the Na2K compound over a pressure range of 10 - 500 GPa. However, a subsequent experiment (Phys. Rev. B 2020, 101, 224108) reported the formation of NaK rather than Na2K at pressures above 5.9 GPa. To address this discordance, we study the chemical stability of different stoichiometries of NaxK (x = 1/4, 1/3, 1/2, 2/3, 3/4, 4/3, 3/2 and 1 - 4) by effective structure searching method combined with first-principles calculations. Na2K is calculated to be unstable at 5 - 35 GPa due to the decomposition reaction Na2K-> NaK + Na, coinciding well with the experiment. NaK undergoes a combination-decomposition-recombination process accompanied by an opposite charge-transfer behavior between Na and K with pressure. Besides NaK, two hitherto unknown compounds NaK3 and Na3K2 are uncovered. NaK3 is a typical metallic alloy, while Na3K2 is an electride with strong interstitial electron localization.
The structure of the molten salt (LiF)$_{0.465}$(NaF)$_{0.115}$(KF)$_{0.42}$ (FLiNaK), a potential coolant for molten salt nuclear reactors, has been studied by ab initio molecular dynamics simulations and neutron total scattering experiments. We find that the salt retains well-defined short-range structural correlations out to approximately 9 Angstroms at typical reactor operating temperatures. The experimentally determined pair distribution function can be described with quantitative accuracy by the molecular dynamics simulations. These results indicate that the essential ionic interactions are properly captured by the simulations, providing a launching point for future studies of FLiNaK and other molten salts for nuclear reactor applications.
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit. However, due to the high cost and poor convergence of CCSD with respect to basis size, applying CCSD to periodic systems often leads to large basis set errors. In a common composite method, MP2 is used to recover the missing dynamical correlation energy through a focal-point correction, but the inadequacy of MP2 for metals raises questions about this approach. Here we describe how high-energy excitations treated by MP2 can be downfolded into a low-energy active space to be treated by CCSD. Comparing how the composite and downfolding approaches perform for the uniform electron gas, we find that the latter converges more quickly with respect to the basis set size. Nonetheless, the composite approach is surprisingly accurate because it removes the problematic MP2 treatment of double excitations near the Fermi surface. Using the method to estimate the CCSD correlation energy in the combined complete basis set and thermodynamic limits, we find CCSD recovers over 90% of the exact correlation energy at $r_s=4$. We also test the composite and downfolding approaches with the random-phase approximation used in place of MP2, yielding a method that is more effective but more expensive.