Redox condition in molten salts and solute behavior A first-principles molecular dynamics study》.pdf

Journal of Nuclear Materials 465 (2015) 224 e235 Contents lists available at ScienceDirect Journal of Nuclear Materials journal homepage: /locate/jnucmat Redox condition in molten salts and solute behavior: A first-principles molecular dynamics study * Hyo On Nam, Dane Morgan Department of Materials Science and Engineering, University of WisconsineMadison, Madison, WI 53706, USA a r t i c l e i n f o a b s t r a c t Article history: Molten salts technology is of significant interest for nuclear, solar, and other energy systems. In this work, Received 6 February 2015 first-principles molecular dynamics (FPMD) was used to model the solute behavior in eutectic LiCleKCl Received in revised form and FLiBe (Li BeF ) melts at 773 K and 973 K, respectively. The thermo-kinetic properties for solute 2 4 7 May 2015 systems such as the redox potential, solute diffusion coefficients and structural information surrounding Accepted 11 May 2015 the solute were predicted from FPMD modeling and the calculated properties are generally in agreement Available online 3 June 2015 with the experiments. In particular, we formulate an approach to model redox energetics vs. chlorine (or fluorine) potential from first-principles approaches. This stu