Post by Software for Chemistry & Materials

𝗡𝗲𝘄 𝗛𝗶𝗴𝗵𝗹𝗶𝗴𝗵𝘁: 𝗛𝗼𝘄 𝗱𝗼 𝗺𝗼𝗹𝘁𝗲𝗻 𝗳𝗹𝘂𝗼𝗿𝗶𝗱𝗲 𝘀𝗮𝗹𝘁𝘀 𝗰𝗼𝗿𝗿𝗼𝗱𝗲 𝗡𝗶𝗖𝗿 𝗮𝗹𝗹𝗼𝘆𝘀? Molten FLiNaK salts are promising for advanced energy technologies, but their corrosivity remains a major challenge for structural materials. Using 𝗿𝗲𝗮𝗰𝘁𝗶𝘃𝗲 𝗺𝗼𝗹𝗲𝗰𝘂𝗹𝗮𝗿 𝗱𝘆𝗻𝗮𝗺𝗶𝗰𝘀 with 𝗥𝗲𝗮𝘅𝗙𝗙 in the 𝗔𝗺𝘀𝘁𝗲𝗿𝗱𝗮𝗺 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗦𝘂𝗶𝘁𝗲, researchers around Adri van Duin at Penn State University reveal how molten FLiNaK corrodes NiCr alloys at the atomistic level. 𝗞𝗲𝘆 𝗶𝗻𝘀𝗶𝗴𝗵𝘁𝘀: • Chromium is selectively destabilized by fluorine-rich salt environments. • Corrosion depends strongly on surface orientation: NiCr(110) is most vulnerable, while NiCr(111) is most resistant. • Local interface chemistry and surface diffusion, not slow bulk Cr transport, control degradation. • External electric fields can either accelerate or suppress fluoride-driven corrosion. Together, the studies show how 𝗥𝗲𝗮𝘅𝗙𝗙 𝘀𝗶𝗺𝘂𝗹𝗮𝘁𝗶𝗼𝗻𝘀 can connect salt structure, ion adsorption, atom mobility, and pit formation into actionable design rules for more durable materials in molten salt environments. 𝗠𝗼𝗿𝗲: https://lnkd.in/eFvTJyvy #AMS #ReaxFF #MolecularDynamics #Corrosion #MoltenSalts #MaterialsScience #ComputationalChemistry #CompChem