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Meeting MS&T23: Materials Science & Technology
Symposium Computation Assisted Materials Development for Improved Corrosion Resistance
Presentation Title Investigate the Interfacial Behavior between Molten Fluoride Salt and Ni-Cr Alloy with ReaxFF Molecular Dynamics
Author(s) Hamdy Arkoub, Swarit Dwivedi, Adri van Duin, Miaomiao Jin
On-Site Speaker (Planned) Hamdy Arkoub
Abstract Scope 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.


A Phase Field Model to Simulate Crack Initiation from Pitting Site in Isotropic and Anisotropic Elastoplastic Material
Atomic Origin of CO2-promoted Oxidation Dynamics of Chromia-forming Alloys
Classical Molecular Dynamics Simulation of Electrochemical Oxidation and Dissolution of Platinum Alloy Nanoparticles
Dissolution of Metal Nanoparticles in Solution: Atomic-scale Computational Investigation
Fundamental Design of Alloys Resistant to H-embrittlement: Simulation Insights on Nanoscale H-defects Interactions
Investigate the Interfacial Behavior between Molten Fluoride Salt and Ni-Cr Alloy with ReaxFF Molecular Dynamics
Modeling Changes in Scale Formation on Copper-nickel Alloys in Response to Environment Changes
Nanoporous High Entropy Alloys: A New Class of Materials with Remarkable Mechanical and Corrosion Properties
On the Effects of Texture and Grain Morphology on Hydrogen Transport Towards Notch Tips
Phase-field Modeling of Internal Oxidation in High-temperature Ni-Cr Alloys
Phase Field Modeling of Molten Salt Dealloying Corrosion of NiCr Alloys

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