Universal Structural and Dynamic Features in Metals Near Their Melting Points

A simple theory is presented for the electrical conductivity of liquid metals with d electrons. Taking into account the s-d hybridization and treating the d electrons within the tight binding approximation, the authors study in particular the d electron contribution to the electrical resistivity. Numerical results obtained for a simple band model indicate important d electron contribution to the electrical resistivity. Numerical results obtained for a simple band model indicate important d electron contributions to the electrical conductivity in liquid transition and rare earth metals. One finds that for a nearly half filled band the d electron contribution to the electrical conductivity may be of the same order of magnitude as the one due to s electrons. As the d band becomes more than half filled or more than half empty the d electron contribution to the electrical conductivity decreases.

Structure and dynamics of expanded liquid alkali metals

Temperature-evolution of structure and diffusion properties of liquid transition metals

Disorder-induced resistivity of liquid and amorphous transition metals calculated within the scattered-wave supercell concept

Ab initio molecular dynamics for liquid metals

Employing the concept of elastic multiple scattering, we used the Landauer/Buttiker conductance formulas for calculating resistivities of realistic structural models of strongly scattering disordered materials. Our model is based on the calculation of scattering matrices of supercells with about one hundred atoms which are arranged into a two-dimensional layer. Resistivities are obtained upon extracting the average linear dependence of the transmission on the layer thickness. The smoothing of the Fermi surface is included just as in the Kubo-Greenwood formula. We applied our method in resistivity calculations of liquid and amorphous transition metals.

On the magnitude of the electrical resistivity of liquid and glassy transition metal alloys

Temperature evolution of the structure of liquid 3d transition metals: MD study

In the present study, the magnetic properties of liquid transition metal–Au alloys were investigated as a function of temperature and composition. The magnetic susceptibility χ of liquid Ti–Au and V–Au alloys was found to be almost independent of temperature or to have only a weak positive temperature dependence, which suggests that the Ti and V ions in the alloys are formally in the nonmagnetic state. For Au-rich compositions, χ in the nonmagnetic state was analyzed using the Anderson model. Liquid Cr1−cAuc with 0.5 ≤ c and Mn1−cAuc with 0.3 ≤ c obeyed the Curie–Weiss law with regard to the dependence of their χ on temperature. It is interesting to note that the composition dependences of the χ values of liquid Cr–Au, Mn–Au, and Fe–Au alloys have maxima at compositions of 50 at. % Cr, 70 at. % Mn, and 85 at. % Fe, respectively. The magnetic susceptibilities of liquid Fe–Au, Co–Au, and Ni–Au alloys obtained in this work also exhibited Curie–Weiss behavior with reasonable values for the effective numbers of Bohr magnetons. The composition dependences of the χ values of liquid Fe–Au and Ni–Au are enhanced gradually with increasing Ni and Fe contents, respectively. In particular,the χ of liquid Co–Au increases rapidly with increasing Co content in Co-rich alloys. This indicates that there is a positive exchange interaction between parallel spins of Co ions. We compared the composition dependences of χ3d due to 3d electrons among liquid binary TM–M (M = Au, Al, Si, Sb) alloys, and investigated the relationship between χ3d and EF in liquid binary TM–M alloys at a composition of 50 at. % TM.

Surface tension of liquid transition and noble metals

Calculation of surface entropy of liquid transition and noble metals

Active metals in used nuclear fuel dissolve into the salt during pyroprocessing and are not removed by electrorefining or drawdown operations. The buildup of ¹³⁷Cs over time increases the heat load and ionizing radiation level of the salt such that it must be replaced frequently, resulting in a significant amount of salt waste. An effective means of managing cesium in the molten salt electrolyte would increase the efficiency of pyroprocessing and decrease the volume of salt waste requiring disposal. A previous report summarized issues that must be addressed when developing a removal strategy and assessed the suitability of existing methods and remaining technological gaps to their application (Rose and Thomas 2023). Cesium is extremely stable in molten salt as a chloride—even more stable than the LiCl-KCl eutectic base salt used for pyroprocessing fuel—which makes removing cesium a challenge. However, sufficiently strong atomic interactions occur between active metal species and liquid metals that make the electrodeposition of active metal fission products into liquid metal electrodes energetically favorable. The feasibility of recovering cesium from LiCl-KCl pyroprocessing salt through electrodeposition into liquid metals is eing assessed by identifying potentially effective liquid metals and performing tests to determine the effectiveness of electrodepositing cesium from a LiCl/KCl salt into these liquid metals. Previous studies investigating the electrodeposition of Sr²⁺, and Ba²⁺ into zinc, cadmium, bismuth, lead, tin and antimony have shown that alkali and alkaline earth metals can be electrodeposited at liquid metal cathodes (Kim et al., 2018). The removal of Ba²⁺ and Sr²⁺ was measured to be more efficient than the removal of monovalent cations due to the greater thermochemical driving force for alloying those elements with the liquid metal (Jang et al. 2022). Because the equilibrium potentials are dependent on the interactions of the active metal in the liquid metal, it is likely that the other alkali metals Li⁺, and K⁺, will deposit from LiCl/KCl salt with the Cs⁺. Therefore, application of this method to recover active metals from pyroprocessing salt will benefit from the use of a liquid metal and set of operating conditions that sufficiently increase the reduction potential of cesium to remove cesium from the waste salt with an acceptable amount of co-deposited lithium and potassium.

We present calculations of the Helmholtz free energy of three series of liquid transition metals performed by using the Gibbs-Bogoliubov variational method with a hard-sphere reference system. In order to observe the role of the s- and d-like electrons, the interaction is evaluated by extending the nearly-free-electron theory of simple metals to include the effects of transition-metal d states. For the 3d series, our results for the free energy compare fairly well with those given in the literature, and the packing fraction lies in the same range as that of simple metals, for all transition metals.

The structure and effective pair potential of liquid manganese near the melting point

Measured structure factors and entropies are used to obtain, very directly, the electronic contributions to the entropies and hence the densities of states at the Fermi levels in some liquid transition metals.