Atomic insights into corrosion of Fe-Cr alloy in chloride contaminated environment: Development of JAX-ReaxFF force field
Guojian Liu, Minhao Li, Adri C. T. van Duin, Yunsheng Zhang
Topics & Concepts
ReaxFFCorrosionForce field (fiction)AlloyMetallurgyMaterials scienceChlorideContaminationEnvironmental chemistryChemistryMolecular dynamicsComputational chemistryPhysicsInteratomic potentialEcologyBiologyQuantum mechanicsCorrosion Behavior and InhibitionHydrogen embrittlement and corrosion behaviors in metalsHigh-Temperature Coating Behaviors