|About this Abstract
||MS&T23: Materials Science & Technology
||Computation Assisted Materials Development for Improved Corrosion Resistance
||Investigate the Interfacial Behavior between Molten Fluoride Salt and Ni-Cr Alloy with ReaxFF Molecular Dynamics
||Hamdy Arkoub, Swarit Dwivedi, Adri van Duin, Miaomiao Jin
|On-Site Speaker (Planned)
Understanding the corrosion behavior between the Ni-Cr structural alloys and the molten fluoride salt is of significance to evaluate the performance of molten salt systems. To examine the complex chemical processes at the interface, which are difficult to identify experimentally, we develop a reactive force field for FLiNaK-NiCr based on the formulations of ReaxFF to study the interfacial reaction dynamics at the atomic scale. With a much reduced computational cost compared to ab-initio calculations, we demonstrate the accuracy of this potential, by comparing it to first-principles calculations and experimentally obtained quantities such as radial distribution functions and ion diffusivities. This parameter set can well reproduce these important quantities, which facilitates future studies of interfacial behavior between FLiNaK salt and Ni-Cr alloys under a variety of conditions, where we consider how the solid surface configuration and composition, and salt composition affect the corrosion dynamics.