|About this Abstract
||MS&T23: Materials Science & Technology
||Thermodynamics of Materials in Extreme Environments
||Determination of Mixing Enthalpy of La and U in Chloride Molten Salt
||Xiaofeng Guo, Vitaliy Goncharov, Bryn Merrill, William Smith, Hongwu Xu, Rushi Gong, Shunli Shang, Zi-Kui Liu, Aurora Clark
|On-Site Speaker (Planned)
The enthalpies of mixing (ΔHmix) of LaCl3 and UCl4 in 58mol% LiCl – 42mol% KCl molten salt eutectic at 600 °C was experimentally determined by high temperature melt drop calorimetry at Washington State University. The solvation structure, including the coordination number and pair potentials, was modeled by ab-initio molecular dynamics (AIMD). The integration of the above experiments and computations generates parameters to be used in the molecular interaction volume model (MIVM) for describing the thermodynamic properties of such a pseudo-binary salt system. MIVM fit of calorimetric data was then used to extrapolate excess molar Gibbs free energy, and compositional dependence of mixed components’ activities, which are in good agreement with previously published data. In an ongoing effort, we will seek to optimize a phase diagram for the LaCl3 (or UCl4) – LiCl – KCl pseudo-binary system via the CALPHAD method5 with the calorimetric and MIVM obtained values as inputs.