| Abstract Scope |
Understanding the behavior of zirconium and titanium in molten salts is important as they are both components of emerging multicomponent alloys being proposed for use with molten salts. This motivates the need to understand how Ti and Zr affect the thermophysical and transport properties of molten salts upon dissolution. In this work, we combine ab initio molecular dynamics (AIMD) and machine-learned interatomic potentials (MLIPs) to investigate Zr and Ti dissolved in chloride and fluoride salts across a range of concentrations and temperatures. We find clear, systematic trends in heat capacity, thermal conductivity, viscosity, and diffusivity as Zr and Ti concentration and temperature increase. Heat capacity, thermal conductivity and viscosity directly govern heat transfer and pumping requirements, and therefore reactor power input and output. By linking the property to the underlying coordination of the dissolved impurities, we provide a mechanistic understanding of the influence of impurity accumulation on reactor performance. |