Predicting the energetics and kinetics of Cr atoms in Fe-Ni-Cr alloys via physics-based machine learning
Yuchu Wang, Bita Ghaffari, Christopher D. Taylor, Simon N. Lekakh, Mei Li, Yue Fan
Topics & Concepts
ElectronegativityMaterials scienceAusteniteKinetic energyInteratomic potentialThermodynamicsGrain boundaryMetallurgyMolecular dynamicsMicrostructurePhysicsComputational chemistryChemistryQuantum mechanicsHydrogen embrittlement and corrosion behaviors in metalsMachine Learning in Materials ScienceMicrostructure and Mechanical Properties of Steels