The oxidation of Fe/Ni alloy surface with supercritical water: A ReaxFF molecular dynamics simulation
Liqiang Ai, Haishen Huang, Yusi Zhou, Min Chen, Yongjun Lü
Topics & Concepts
ReaxFFAlloyMolecular dynamicsMaterials scienceSupercritical fluidNickelChemical physicsBinding energySurface energyChemical engineeringThermodynamicsMetallurgyComputational chemistryChemistryComposite materialEngineeringInteratomic potentialNuclear physicsPhysicsSubcritical and Supercritical Water ProcessesElectrocatalysts for Energy ConversionLignin and Wood Chemistry